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

• ChemBase编号: 662675
• 分子式: C20H16N6O2
• 平均质量: 372.38004
• 单一同位素质量: 372.13347378
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2cnccc2)CC1
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)C(=O)c1cnc2n1cccc2)c1cccnc1
• InChI: InChI=1S/C20H16N6O2/c27-19-14-6-9-25(20(28)16-11-22-17-5-1-2-8-26(16)17)12-15(14)23-18(24-19)13-4-3-7-21-10-13/h1-5,7-8,10-11H,6,9,12H2,(H,23,24,27)
• InChIKey: YUEFJNXMTOTGRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.951142
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.38224456
• LogD (pH = 7.4): -0.31109634
• Log P: -0.29928154
• 摩尔折射率: 104.276 cm^3
• 极化性: 37.964718 Å^3
• 极化表面积: 91.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.9
• LOG S: -2.68
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 2