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

• ChemBase编号: 664547
• 分子式: C16H19N5O4S
• 平均质量: 377.41816
• 单一同位素质量: 377.11577511
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Nc1cc(S(=O)(=O)NC)ccc1)C2)C)C
• Canonical SMILES: CNS(=O)(=O)c1cccc(c1)NC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H19N5O4S/c1-10-18-14-9-21(8-13(14)15(22)20(10)3)16(23)19-11-5-4-6-12(7-11)26(24,25)17-2/h4-7,17H,8-9H2,1-3H3,(H,19,23)
• InChIKey: YVFYTWMBQIWQAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethyl-N-[3-(methylsulfamoyl)phenyl]-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: 2,3-dimethyl-N-[3-(methylsulfamoyl)phenyl]-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: 2,3-dimethyl-N-{3-[(methylamino)sulfonyl]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: 10.0322275
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8238539
• LogD (pH = 7.4): -0.8247384
• Log P: -0.82384205
• 摩尔折射率: 97.6641 cm^3
• 极化性: 36.69635 Å^3
• 极化表面积: 111.18 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: 5
• 质子供体: 2
• Log P: -0.56
• LOG S: -2.78
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 2