3-[1-(6-methylpyridin-2-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 678376
• 分子式: C15H15N3OS
• 平均质量: 285.3641
• 单一同位素质量: 285.09358312
• SMILES: n1(c(=O)c2c(nc1)scc2)C(Cc1nc(ccc1)C)C
• Canonical SMILES: Cc1cccc(n1)CC(n1cnc2c(c1=O)ccs2)C
• InChI: InChI=1S/C15H15N3OS/c1-10-4-3-5-12(17-10)8-11(2)18-9-16-14-13(15(18)19)6-7-20-14/h3-7,9,11H,8H2,1-2H3
• InChIKey: SVMCULIWMJQNHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(6-methylpyridin-2-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 3-[1-(6-methylpyridin-2-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 3-[1-methyl-2-(6-methylpyridin-2-yl)ethyl]thieno[2,3-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): 2.0805864
• LogD (pH = 7.4): 2.2651343
• Log P: 2.2680862
• 摩尔折射率: 79.705 cm^3
• 极化性: 29.655045 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: 1.72
• LOG S: -1.45
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3