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N,N,2-trimethyl-7-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
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ChemBase ID:
370274
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Molecular Formular:
C19H22N6O
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Molecular Mass:
350.41758
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Monoisotopic Mass:
350.18550935
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SMILES and InChIs
SMILES:
c12c(nc(nc1CN(C(=O)c1c3nc([nH]c3ccc1)C)CC2)C)N(C)C
Canonical SMILES:
Cc1nc2CN(CCc2c(n1)N(C)C)C(=O)c1cccc2c1nc([nH]2)C
InChI:
InChI=1S/C19H22N6O/c1-11-20-15-7-5-6-14(17(15)22-11)19(26)25-9-8-13-16(10-25)21-12(2)23-18(13)24(3)4/h5-7H,8-10H2,1-4H3,(H,20,22)
InChIKey:
JQHPWNXNRVIYRR-UHFFFAOYSA-N
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Cite this record
CBID:370274 http://www.chembase.cn/molecule-370274.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N,N,2-trimethyl-7-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-amine
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IUPAC Traditional name
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N,N,2-trimethyl-7-(2-methyl-1H-1,3-benzodiazole-4-carbonyl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-amine
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Synonyms
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N,N,2-trimethyl-7-[(2-methyl-1H-benzimidazol-4-yl)carbonyl]-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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11.503785
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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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1.6945466
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LogD (pH = 7.4)
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2.0774217
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Log P
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2.0836744
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Molar Refractivity
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101.7118 cm3
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Polarizability
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38.422325 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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2
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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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0.32
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LOG S
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-3.34
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Polar Surface Area
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78.01 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent