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

• ChemBase编号: 440988
• 分子式: C16H17FN4O2
• 平均质量: 316.3301832
• 单一同位素质量: 316.13355402
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Nc1c(cc(cc1)C)F)C2)C)C
• Canonical SMILES: Cc1ccc(c(c1)F)NC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C16H17FN4O2/c1-9-4-5-13(12(17)6-9)19-16(23)21-7-11-14(8-21)18-10(2)20(3)15(11)22/h4-6H,7-8H2,1-3H3,(H,19,23)
• InChIKey: SXRWKCWQCSEOIP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.514018
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0025731
• LogD (pH = 7.4): 1.0025427
• Log P: 1.0025744
• 摩尔折射率: 85.8671 cm^3
• 极化性: 30.96945 Å^3
• 极化表面积: 65.01 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: 3
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.66
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 1