4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-N,N-dimethylbenzamide

• ChemBase编号: 494886
• 分子式: C18H19N3OS
• 平均质量: 325.42796
• 单一同位素质量: 325.12488324
• SMILES: c12c(sc(c1CC)C)ncnc2c1ccc(C(=O)N(C)C)cc1
• Canonical SMILES: CCc1c(C)sc2c1c(ncn2)c1ccc(cc1)C(=O)N(C)C
• InChI: InChI=1S/C18H19N3OS/c1-5-14-11(2)23-17-15(14)16(19-10-20-17)12-6-8-13(9-7-12)18(22)21(3)4/h6-10H,5H2,1-4H3
• InChIKey: BMHRYQLLZRMCSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-N,N-dimethylbenzamide
• IUPAC传统名: 4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-N,N-dimethylbenzamide
• 别名: 4-(5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl)-N,N-dimethylbenzamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.228135
• LogD (pH = 7.4): 4.2281413
• Log P: 4.2281413
• 摩尔折射率: 94.3495 cm^3
• 极化性: 36.889698 Å^3
• 极化表面积: 46.09 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: 2.56
• LOG S: -3.76
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 3