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N,N-dimethyl-7-(4-methyl-1H-imidazole-2-carbonyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
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ChemBase ID:
340556
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Molecular Formular:
C20H22N6O
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Molecular Mass:
362.42828
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Monoisotopic Mass:
362.18550935
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SMILES and InChIs
SMILES:
n1c(c2c(nc1c1ccccc1)CN(C(=O)c1nc(c[nH]1)C)CC2)N(C)C
Canonical SMILES:
Cc1c[nH]c(n1)C(=O)N1CCc2c(C1)nc(nc2N(C)C)c1ccccc1
InChI:
InChI=1S/C20H22N6O/c1-13-11-21-18(22-13)20(27)26-10-9-15-16(12-26)23-17(24-19(15)25(2)3)14-7-5-4-6-8-14/h4-8,11H,9-10,12H2,1-3H3,(H,21,22)
InChIKey:
DUDMWASIYYWGRA-UHFFFAOYSA-N
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Cite this record
CBID:340556 http://www.chembase.cn/molecule-340556.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N,N-dimethyl-7-(4-methyl-1H-imidazole-2-carbonyl)-2-phenyl-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
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IUPAC Traditional name
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N,N-dimethyl-7-(4-methyl-1H-imidazole-2-carbonyl)-2-phenyl-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
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Synonyms
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N,N-dimethyl-7-[(4-methyl-1H-imidazol-2-yl)carbonyl]-2-phenyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine
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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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11.232413
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H Acceptors
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5
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H Donor
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1
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LogD (pH = 5.5)
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2.7954273
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LogD (pH = 7.4)
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2.831181
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Log P
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2.8317168
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Molar Refractivity
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116.1708 cm3
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Polarizability
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39.438984 Å3
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Polar Surface Area
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78.01 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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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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Log P
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1.64
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LOG S
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-3.24
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Polar Surface Area
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78.01 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent