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

• ChemBase编号: 537235
• 分子式: C15H20N4O3
• 平均质量: 304.3443
• 单一同位素质量: 304.15354052
• SMILES: c12c(=O)n(c(nc1CN(C(=O)C1CN(C(=O)C1)CC)C2)C)C
• Canonical SMILES: CCN1CC(CC1=O)C(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C15H20N4O3/c1-4-18-6-10(5-13(18)20)14(21)19-7-11-12(8-19)16-9(2)17(3)15(11)22/h10H,4-8H2,1-3H3
• InChIKey: MALMYQULNQVAHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethylpyrrolidin-2-one
• IUPAC传统名: 4-{2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-1-ethylpyrrolidin-2-one
• 别名: 6-[(1-ethyl-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): -1.958379
• LogD (pH = 7.4): -1.9583755
• Log P: -1.9583755
• 摩尔折射率: 80.8231 cm^3
• 极化性: 30.357632 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: -0.5
• LOG S: -2.3
• 极化表面积: 75.51 Å^2
• 可自由旋转的化学键: 2