7-methyl-3-[1-(3-methylpyridin-2-yl)propan-2-yl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase编号: 418723
• 分子式: C16H17N3OS
• 平均质量: 299.39068
• 单一同位素质量: 299.10923318
• SMILES: c12c(=O)n(cnc1c(cs2)C)C(Cc1ncccc1C)C
• Canonical SMILES: Cc1cccnc1CC(n1cnc2c(c1=O)scc2C)C
• InChI: InChI=1S/C16H17N3OS/c1-10-5-4-6-17-13(10)7-12(3)19-9-18-14-11(2)8-21-15(14)16(19)20/h4-6,8-9,12H,7H2,1-3H3
• InChIKey: BFMOMMJCMOWHHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-methyl-3-[1-(3-methylpyridin-2-yl)propan-2-yl]-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC传统名: 7-methyl-3-[1-(3-methylpyridin-2-yl)propan-2-yl]thieno[3,2-d]pyrimidin-4-one
• 别名: 7-methyl-3-[1-methyl-2-(3-methylpyridin-2-yl)ethyl]thieno[3,2-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0003998
• LogD (pH = 7.4): 3.1280835
• Log P: 3.1300023
• 摩尔折射率: 85.8201 cm^3
• 极化性: 31.401869 Å^3
• 极化表面积: 45.56 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: 2.17
• LOG S: -1.94
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3