N-(3,5-dimethylphenyl)-2-methyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide

• ChemBase编号: 370856
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c12c(nc([nH]c1=O)C)CN(C(=O)Nc1cc(cc(c1)C)C)C2
• Canonical SMILES: Cc1cc(cc(c1)C)NC(=O)N1Cc2c(C1)nc([nH]c2=O)C
• InChI: InChI=1S/C16H18N4O2/c1-9-4-10(2)6-12(5-9)19-16(22)20-7-13-14(8-20)17-11(3)18-15(13)21/h4-6H,7-8H2,1-3H3,(H,19,22)(H,17,18,21)
• InChIKey: MXNCVRWSCCQLBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.188278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1495329
• LogD (pH = 7.4): 1.1434089
• Log P: 1.1496178
• 摩尔折射率: 85.7952 cm^3
• 极化性: 31.174047 Å^3
• 极化表面积: 73.8 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: 2
• Log P: 1.58
• LOG S: -2.73
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 1