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

• ChemBase编号: 562951
• 分子式: C17H18N4O2
• 平均质量: 310.35042
• 单一同位素质量: 310.14297584
• SMILES: N1(C(=O)c2cc(NC(=O)C)ccc2)Cc2c(nc(nc2)CC)C1
• Canonical SMILES: CCc1ncc2c(n1)CN(C2)C(=O)c1cccc(c1)NC(=O)C
• InChI: InChI=1S/C17H18N4O2/c1-3-16-18-8-13-9-21(10-15(13)20-16)17(23)12-5-4-6-14(7-12)19-11(2)22/h4-8H,3,9-10H2,1-2H3,(H,19,22)
• InChIKey: RNCQQHDXMLWUFR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.987531
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.425111
• LogD (pH = 7.4): 1.4251896
• Log P: 1.4251907
• 摩尔折射率: 88.3534 cm^3
• 极化性: 32.411755 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: -0.7
• LOG S: -2.18
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 3