N-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methylphenyl)acetamide

• ChemBase编号: 725829
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: N1(C(=O)c2c(cc(NC(=O)C)cc2)C)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1ccc(cc1C)NC(=O)C
• InChI: InChI=1S/C18H20N4O2/c1-4-17-19-8-13-9-22(10-16(13)21-17)18(24)15-6-5-14(7-11(15)2)20-12(3)23/h5-8H,4,9-10H2,1-3H3,(H,20,23)
• InChIKey: RKVMZYNQQUTBRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methylphenyl)acetamide
• IUPAC传统名: N-(4-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidine-6-carbonyl}-3-methylphenyl)acetamide
• 别名: N-{4-[(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)carbonyl]-3-methylphenyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.761253
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9249179
• LogD (pH = 7.4): 1.9249965
• Log P: 1.9249977
• 摩尔折射率: 93.3946 cm^3
• 极化性: 34.174015 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.16
• LOG S: -2.74
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3