N-ethyl-N-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}pyrrolidin-3-yl)acetamide

• ChemBase编号: 354733
• 分子式: C15H20N4OS
• 平均质量: 304.4105
• 单一同位素质量: 304.13578228
• SMILES: c1(c2c(nc(n1)C)scc2)N1CC(N(C(=O)C)CC)CC1
• Canonical SMILES: CCN(C1CCN(C1)c1nc(C)nc2c1ccs2)C(=O)C
• InChI: InChI=1S/C15H20N4OS/c1-4-19(11(3)20)12-5-7-18(9-12)14-13-6-8-21-15(13)17-10(2)16-14/h6,8,12H,4-5,7,9H2,1-3H3
• InChIKey: ULSURMHIYYZLKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1145296
• LogD (pH = 7.4): 2.2191577
• Log P: 2.220672
• 摩尔折射率: 84.987 cm^3
• 极化性: 32.17764 Å^3
• 极化表面积: 49.33 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: 3
• 质子供体: 0
• Log P: 2.33
• LOG S: -3.41
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 3