N-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 668106
• 分子式: C14H18N4OS
• 平均质量: 290.38392
• 单一同位素质量: 290.12013222
• SMILES: c12c(sc(c2C)C)ncnc1N1CC(NC(=O)C)CC1
• Canonical SMILES: CC(=O)NC1CCN(C1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C14H18N4OS/c1-8-9(2)20-14-12(8)13(15-7-16-14)18-5-4-11(6-18)17-10(3)19/h7,11H,4-6H2,1-3H3,(H,17,19)
• InChIKey: JODGHOUYHJXSQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)acetamide
• IUPAC传统名: N-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)acetamide
• 别名: N-[1-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.440726
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.118215
• LogD (pH = 7.4): 2.1249835
• Log P: 2.1250706
• 摩尔折射率: 80.8148 cm^3
• 极化性: 30.254915 Å^3
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.86
• LOG S: -2.91
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 2