1-cyclopropyl-4-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one

• ChemBase编号: 514773
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)C1)C1CC1)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)C1CN(C(=O)C1)C1CC1
• InChI: InChI=1S/C16H20N4O3/c1-9-17-13-8-19(7-12(13)16(23)18(9)2)15(22)10-5-14(21)20(6-10)11-3-4-11/h10-11H,3-8H2,1-2H3
• InChIKey: RGQRJQCGZWDRGS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-4-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one
• IUPAC传统名: 1-cyclopropyl-4-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}pyrrolidin-2-one
• 别名: 6-[(1-cyclopropyl-5-oxo-3-pyrrolidinyl)carbonyl]-2,3-dimethyl-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): -1.8496221
• LogD (pH = 7.4): -1.8496189
• Log P: -1.8496189
• 摩尔折射率: 83.2857 cm^3
• 极化性: 31.47391 Å^3
• 极化表面积: 73.29 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: -0.67
• LOG S: -2.25
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2