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

• ChemBase编号: 556678
• 分子式: C17H17N5O2
• 平均质量: 323.34918
• 单一同位素质量: 323.13822481
• SMILES: c12c(=O)n(c(nc1CN(C(=O)c1nc3n(c1)cc(cc3)C)C2)C)C
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C17H17N5O2/c1-10-4-5-15-19-14(9-21(15)6-10)17(24)22-7-12-13(8-22)18-11(2)20(3)16(12)23/h4-6,9H,7-8H2,1-3H3
• InChIKey: LLUCQCDAPUNXCI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.030372316
• LogD (pH = 7.4): -0.021611031
• Log P: -0.021498108
• 摩尔折射率: 90.6958 cm^3
• 极化性: 32.89485 Å^3
• 极化表面积: 70.28 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.46
• LOG S: -1.95
• 极化表面积: 72.5 Å^2
• 可自由旋转的化学键: 1