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

• ChemBase编号: 838833
• 分子式: C17H20N4O2S
• 平均质量: 344.4313
• 单一同位素质量: 344.1306969
• SMILES: c1(C(=O)N2Cc3c(nc(nc3)CC(C)C)C2)c(NC(=O)C)ccs1
• Canonical SMILES: CC(Cc1ncc2c(n1)CN(C2)C(=O)c1sccc1NC(=O)C)C
• InChI: InChI=1S/C17H20N4O2S/c1-10(2)6-15-18-7-12-8-21(9-14(12)20-15)17(23)16-13(4-5-24-16)19-11(3)22/h4-5,7,10H,6,8-9H2,1-3H3,(H,19,22)
• InChIKey: SZIXDIYPLXAIKK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 94.3929 cm^3
• 极化性: 34.801697 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 12.073835
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7143905
• LogD (pH = 7.4): 2.7144485
• Log P: 2.7144582

Provided by Chembridge

• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1
• Log P: 1.27
• LOG S: -2.8