6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine

• ChemBase编号: 783037
• 分子式: C21H17N5O
• 平均质量: 355.39258
• 单一同位素质量: 355.14331019
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1Cc2c(nc(nc2)c2ccccc2)C1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)N1Cc2c(C1)nc(nc2)c1ccccc1
• InChI: InChI=1S/C21H17N5O/c1-14-6-5-9-19-23-18(13-26(14)19)21(27)25-11-16-10-22-20(24-17(16)12-25)15-7-3-2-4-8-15/h2-10,13H,11-12H2,1H3
• InChIKey: GAOMPZACUQDYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-phenyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine
• IUPAC传统名: 6-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}-2-phenyl-5H,7H-pyrrolo[3,4-d]pyrimidine
• 别名: 6-[(5-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-2-phenyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7963428
• LogD (pH = 7.4): 2.8013113
• Log P: 2.801375
• 摩尔折射率: 114.3063 cm^3
• 极化性: 38.918713 Å^3
• 极化表面积: 63.39 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: 0
• Log P: 1.92
• LOG S: -3.43
• 极化表面积: 63.39 Å^2
• 可自由旋转的化学键: 2