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N-({7-[4-(dimethylamino)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
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ChemBase ID:
320303
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Molecular Formular:
C27H30N4O2S
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Molecular Mass:
474.6177
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Monoisotopic Mass:
474.20894722
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SMILES and InChIs
SMILES:
N1(C(=O)c2ccc(N(C)C)cc2)Cc2c(c(CNC(=O)c3c(SC)cccc3)c(nc2)C)CC1
Canonical SMILES:
CSc1ccccc1C(=O)NCc1c(C)ncc2c1CCN(C2)C(=O)c1ccc(cc1)N(C)C
InChI:
InChI=1S/C27H30N4O2S/c1-18-24(16-29-26(32)23-7-5-6-8-25(23)34-4)22-13-14-31(17-20(22)15-28-18)27(33)19-9-11-21(12-10-19)30(2)3/h5-12,15H,13-14,16-17H2,1-4H3,(H,29,32)
InChIKey:
NKNLJKYIGVFISV-UHFFFAOYSA-N
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Cite this record
CBID:320303 http://www.chembase.cn/molecule-320303.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-({7-[4-(dimethylamino)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
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IUPAC Traditional name
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N-({7-[4-(dimethylamino)benzoyl]-3-methyl-6,8-dihydro-5H-2,7-naphthyridin-4-yl}methyl)-2-(methylsulfanyl)benzamide
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Synonyms
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N-({7-[4-(dimethylamino)benzoyl]-3-methyl-5,6,7,8-tetrahydro-2,7-naphthyridin-4-yl}methyl)-2-(methylthio)benzamide
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.358018
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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3.3096108
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LogD (pH = 7.4)
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3.4816253
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Log P
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3.484348
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Molar Refractivity
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141.0618 cm3
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Polarizability
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52.38433 Å3
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Polar Surface Area
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65.54 Å2
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Rotatable Bonds
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6
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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3.11
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LOG S
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-7.12
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Polar Surface Area
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65.54 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent