2-(dimethylamino)-7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 639500
• 分子式: C19H19N7O2
• 平均质量: 377.39986
• 单一同位素质量: 377.16002288
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)c1cnc(nc1)c1cnccc1)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)c1cnc(nc1)c1cccnc1
• InChI: InChI=1S/C19H19N7O2/c1-25(2)19-23-15-11-26(7-5-14(15)17(27)24-19)18(28)13-9-21-16(22-10-13)12-4-3-6-20-8-12/h3-4,6,8-10H,5,7,11H2,1-2H3,(H,23,24,27)
• InChIKey: DXJBILGNVXBIKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-[2-(pyridin-3-yl)pyrimidine-5-carbonyl]-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(2-pyridin-3-ylpyrimidin-5-yl)carbonyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.006323
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.1670278
• LogD (pH = 7.4): 0.20127885
• Log P: 0.21168573
• 摩尔折射率: 114.7931 cm^3
• 极化性: 38.73429 Å^3
• 极化表面积: 103.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.68
• LOG S: -2.68
• 极化表面积: 107.97 Å^2
• 可自由旋转的化学键: 3