2-methyl-6-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one

• ChemBase编号: 477484
• 分子式: C21H17N5O2
• 平均质量: 371.39198
• 单一同位素质量: 371.13822481
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)c1cn3c(nc(c3)c3ccccc3)cc1)C2
• Canonical SMILES: Cc1nc2CN(Cc2c(=O)[nH]1)C(=O)c1ccc2n(c1)cc(n2)c1ccccc1
• InChI: InChI=1S/C21H17N5O2/c1-13-22-18-12-26(10-16(18)20(27)23-13)21(28)15-7-8-19-24-17(11-25(19)9-15)14-5-3-2-4-6-14/h2-9,11H,10,12H2,1H3,(H,22,23,27)
• InChIKey: BFWJAXJPFHSKLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• IUPAC传统名: 2-methyl-6-{2-phenylimidazo[1,2-a]pyridine-6-carbonyl}-3H,5H,7H-pyrrolo[3,4-d]pyrimidin-4-one
• 别名: 2-methyl-6-[(2-phenylimidazo[1,2-a]pyridin-6-yl)carbonyl]-3,5,6,7-tetrahydro-4H-pyrrolo[3,4-d]pyrimidin-4-one

理论计算性质

JChem

• Acid pKa: 9.188441
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7020395
• LogD (pH = 7.4): 0.87945306
• Log P: 0.8886298
• 摩尔折射率: 105.8941 cm^3
• 极化性: 40.194885 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: 1.19
• LOG S: -2.92
• 极化表面积: 83.36 Å^2
• 可自由旋转的化学键: 2