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

• ChemBase编号: 842613
• 分子式: C18H22N4O4
• 平均质量: 358.39168
• 单一同位素质量: 358.1641052
• SMILES: c12c(=O)n(c(nc1CN(C(=O)Nc1c(OCCOC)cccc1)C2)C)C
• Canonical SMILES: COCCOc1ccccc1NC(=O)N1Cc2c(C1)c(=O)n(c(n2)C)C
• InChI: InChI=1S/C18H22N4O4/c1-12-19-15-11-22(10-13(15)17(23)21(12)2)18(24)20-14-6-4-5-7-16(14)26-9-8-25-3/h4-7H,8-11H2,1-3H3,(H,20,24)
• InChIKey: AEBKWWCTNOLLCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-methoxyethoxy)phenyl]-2,3-dimethyl-4-oxo-3H,4H,5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(2-methoxyethoxy)phenyl]-2,3-dimethyl-4-oxo-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carboxamide
• 别名: N-[2-(2-methoxyethoxy)phenyl]-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: 11.8232355
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.14180236
• LogD (pH = 7.4): 0.14178874
• Log P: 0.14180434
• 摩尔折射率: 98.1162 cm^3
• 极化性: 36.417812 Å^3
• 极化表面积: 83.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.49
• LOG S: -2.23
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5