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

• ChemBase编号: 748059
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c1(n2c(nc1)cccc2)C(=O)N1Cc2c(c(=O)[nH]c(n2)c2ccccc2)CC1
• Canonical SMILES: O=c1[nH]c(nc2c1CCN(C2)C(=O)c1cnc2n1cccc2)c1ccccc1
• InChI: InChI=1S/C21H17N5O2/c27-20-15-9-11-25(21(28)17-12-22-18-8-4-5-10-26(17)18)13-16(15)23-19(24-20)14-6-2-1-3-7-14/h1-8,10,12H,9,11,13H2,(H,23,24,27)
• InChIKey: FRTPQRILYDUAGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.006071
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8371551
• LogD (pH = 7.4): 0.90784615
• Log P: 0.91839087
• 摩尔折射率: 106.4329 cm^3
• 极化性: 38.84284 Å^3
• 极化表面积: 79.07 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: 4
• 质子供体: 1
• Log P: 1.98
• LOG S: -3.6
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2