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1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
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ChemBase ID:
320499
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Molecular Formular:
C27H27N7O2
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Molecular Mass:
481.54898
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Monoisotopic Mass:
481.22262314
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SMILES and InChIs
SMILES:
n1(c2c(cc(c1=O)Cc1c(C)cccc1)CN(C(=O)c1cc(n3nnnc3)ncc1)CC2)CC1CC1
Canonical SMILES:
O=C(c1ccnc(c1)n1cnnn1)N1CCc2c(C1)cc(c(=O)n2CC1CC1)Cc1ccccc1C
InChI:
InChI=1S/C27H27N7O2/c1-18-4-2-3-5-20(18)12-22-13-23-16-32(11-9-24(23)33(27(22)36)15-19-6-7-19)26(35)21-8-10-28-25(14-21)34-17-29-30-31-34/h2-5,8,10,13-14,17,19H,6-7,9,11-12,15-16H2,1H3
InChIKey:
HOVGGVFVVXTQAX-UHFFFAOYSA-N
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Cite this record
CBID:320499 http://www.chembase.cn/molecule-320499.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-[2-(1H-1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]-1,2,5,6,7,8-hexahydro-1,6-naphthyridin-2-one
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IUPAC Traditional name
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1-(cyclopropylmethyl)-3-[(2-methylphenyl)methyl]-6-[2-(1,2,3,4-tetrazol-1-yl)pyridine-4-carbonyl]-7,8-dihydro-5H-1,6-naphthyridin-2-one
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Synonyms
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1-(cyclopropylmethyl)-3-(2-methylbenzyl)-6-[2-(1H-tetrazol-1-yl)isonicotinoyl]-5,6,7,8-tetrahydro-1,6-naphthyridin-2(1H)-one
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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)
H Acceptors
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6
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H Donor
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0
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LogD (pH = 5.5)
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2.4087737
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LogD (pH = 7.4)
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2.4087741
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Log P
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2.4087741
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Molar Refractivity
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140.7619 cm3
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Polarizability
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50.780334 Å3
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Polar Surface Area
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97.11 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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7
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H Donor
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0
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Log P
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2.64
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LOG S
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-4.57
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Polar Surface Area
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98.8 Å2
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Rotatable Bonds
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6
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent