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

• ChemBase编号: 783114
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: n1c(nc2c(c1NCCC1N(CCC1)C)CCN(C2)C(=O)C)c1ccncc1
• Canonical SMILES: CN1CCCC1CCNc1nc(nc2c1CCN(C2)C(=O)C)c1ccncc1
• InChI: InChI=1S/C21H28N6O/c1-15(28)27-13-8-18-19(14-27)24-20(16-5-9-22-10-6-16)25-21(18)23-11-7-17-4-3-12-26(17)2/h5-6,9-10,17H,3-4,7-8,11-14H2,1-2H3,(H,23,24,25)
• InChIKey: WYJQTVHAHSJOLO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.02925
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.1609144
• LogD (pH = 7.4): -0.6427321
• Log P: 1.2930454
• 摩尔折射率: 122.1808 cm^3
• 极化性: 42.42443 Å^3
• 极化表面积: 74.25 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: 5
• 质子供体: 1
• Log P: 0.51
• LOG S: -2.41
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 5