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

• ChemBase编号: 524123
• 分子式: C20H23N7O
• 平均质量: 377.44292
• 单一同位素质量: 377.19640839
• SMILES: c1(nc(nc2c1CCN(C2)C(=O)C)c1ncccc1)NC(c1cn(nc1)C)C
• Canonical SMILES: CC(=O)N1CCc2c(C1)nc(nc2NC(c1cnn(c1)C)C)c1ccccn1
• InChI: InChI=1S/C20H23N7O/c1-13(15-10-22-26(3)11-15)23-19-16-7-9-27(14(2)28)12-18(16)24-20(25-19)17-6-4-5-8-21-17/h4-6,8,10-11,13H,7,9,12H2,1-3H3,(H,23,24,25)
• InChIKey: ZHOIXBHRXYCMBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[1-(1-methyl-1H-pyrazol-4-yl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[1-(1-methylpyrazol-4-yl)ethyl]amino}-2-(pyridin-2-yl)-5H,6H,8H-pyrido[3,4-d]pyrimidin-7-yl)ethanone
• 别名: 7-acetyl-N-[1-(1-methyl-1H-pyrazol-4-yl)ethyl]-2-pyridin-2-yl-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.20292
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.6480439
• LogD (pH = 7.4): 1.6494955
• Log P: 1.649514
• 摩尔折射率: 129.6479 cm^3
• 极化性: 40.58924 Å^3
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.18
• LOG S: -3.1
• 极化表面积: 88.83 Å^2
• 可自由旋转的化学键: 4