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4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
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ChemBase ID:
510258
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Molecular Formular:
C20H23N7O
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Molecular Mass:
377.44292
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Monoisotopic Mass:
377.19640839
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SMILES and InChIs
SMILES:
n1c(c2c(nc1c1ccc(C(=O)N)cc1)CNCC2)N(Cc1n(ccn1)C)C
Canonical SMILES:
CN(c1nc(nc2c1CCNC2)c1ccc(cc1)C(=O)N)Cc1nccn1C
InChI:
InChI=1S/C20H23N7O/c1-26-10-9-23-17(26)12-27(2)20-15-7-8-22-11-16(15)24-19(25-20)14-5-3-13(4-6-14)18(21)28/h3-6,9-10,22H,7-8,11-12H2,1-2H3,(H2,21,28)
InChIKey:
WNPINPOSYHEGAK-UHFFFAOYSA-N
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Cite this record
CBID:510258 http://www.chembase.cn/molecule-510258.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
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IUPAC Traditional name
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4-(4-{methyl[(1-methylimidazol-2-yl)methyl]amino}-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-2-yl)benzamide
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Synonyms
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4-(4-{methyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-yl)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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13.997632
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-1.427888
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LogD (pH = 7.4)
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0.88049096
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Log P
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1.6914245
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Molar Refractivity
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119.7804 cm3
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Polarizability
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40.872227 Å3
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Polar Surface Area
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101.96 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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-0.08
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LOG S
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-3.19
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Polar Surface Area
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101.96 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent