1-[2-(dimethylamino)-4-({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one

• ChemBase编号: 449912
• 分子式: C18H27N7O
• 平均质量: 357.45328
• 单一同位素质量: 357.22770852
• SMILES: n1c(nc2c(c1NCc1cn(nc1)C(C)C)CCN(C2)C(=O)C)N(C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NCc1cnn(c1)C(C)C)N(C)C
• InChI: InChI=1S/C18H27N7O/c1-12(2)25-10-14(9-20-25)8-19-17-15-6-7-24(13(3)26)11-16(15)21-18(22-17)23(4)5/h9-10,12H,6-8,11H2,1-5H3,(H,19,21,22)
• InChIKey: SIEAPSIRBVWYTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)-4-({[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}amino)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethan-1-one
• IUPAC传统名: 1-[2-(dimethylamino)-4-{[(1-isopropylpyrazol-4-yl)methyl]amino}-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl]ethanone
• 别名: 7-acetyl-N~4~-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-N~2~,N~2~-dimethyl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidine-2,4-diamine

理论计算性质

JChem

• Acid pKa: 18.421535
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5561267
• LogD (pH = 7.4): 1.1044431
• Log P: 1.1191686
• 摩尔折射率: 115.8889 cm^3
• 极化性: 37.882675 Å^3
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.7
• LOG S: -3.26
• 极化表面积: 79.18 Å^2
• 可自由旋转的化学键: 5