2-(dimethylamino)-7-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one

• ChemBase编号: 409804
• 分子式: C19H22N6O2
• 平均质量: 366.41698
• 单一同位素质量: 366.18042397
• SMILES: c1([nH]c(=O)c2c(n1)CN(C(=O)Cc1n3c(nc1)c(ccc3)C)CC2)N(C)C
• Canonical SMILES: O=C(N1CCc2c(C1)nc([nH]c2=O)N(C)C)Cc1cnc2n1cccc2C
• InChI: InChI=1S/C19H22N6O2/c1-12-5-4-7-25-13(10-20-17(12)25)9-16(26)24-8-6-14-15(11-24)21-19(23(2)3)22-18(14)27/h4-5,7,10H,6,8-9,11H2,1-3H3,(H,21,22,27)
• InChIKey: FQQYJEJZTZIZQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-7-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3H,4H,5H,6H,7H,8H-pyrido[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-(dimethylamino)-7-(2-{8-methylimidazo[1,2-a]pyridin-3-yl}acetyl)-3H,5H,6H,8H-pyrido[3,4-d]pyrimidin-4-one
• 别名: 2-(dimethylamino)-7-[(8-methylimidazo[1,2-a]pyridin-3-yl)acetyl]-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.007773
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.003462
• LogD (pH = 7.4): -0.24014698
• Log P: -0.17899019
• 摩尔折射率: 103.7231 cm^3
• 极化性: 37.915443 Å^3
• 极化表面积: 82.31 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -2.65
• 极化表面积: 86.6 Å^2
• 可自由旋转的化学键: 3