2,3-dimethyl-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 484628
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Nc1cc(N3C(=O)CCC3)ccc1C)C2)C)C
• Canonical SMILES: O=C(N1Cc2c(C1)c(=O)n(c(n2)C)C)Nc1cc(ccc1C)N1CCCC1=O
• InChI: InChI=1S/C20H23N5O3/c1-12-6-7-14(25-8-4-5-18(25)26)9-16(12)22-20(28)24-10-15-17(11-24)21-13(2)23(3)19(15)27/h6-7,9H,4-5,8,10-11H2,1-3H3,(H,22,28)
• InChIKey: OESMDDIANKQOEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: 2,3-dimethyl-N-[2-methyl-5-(2-oxopyrrolidin-1-yl)phenyl]-4-oxo-3,4,5,7-tetrahydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 13.21014
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.18864971
• LogD (pH = 7.4): 0.18865123
• Log P: 0.18865189
• 摩尔折射率: 106.5249 cm^3
• 极化性: 39.110283 Å^3
• 极化表面积: 85.32 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: 0.9
• LOG S: -2.75
• 极化表面积: 87.54 Å^2
• 可自由旋转的化学键: 2