5,6-dimethyl-3-[1-(3-methylpyridin-2-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 680585
• 分子式: C17H19N3OS
• 平均质量: 313.41726
• 单一同位素质量: 313.12488324
• SMILES: c12c(ncn(c1=O)C(Cc1ncccc1C)C)sc(c2C)C
• Canonical SMILES: Cc1cccnc1CC(n1cnc2c(c1=O)c(C)c(s2)C)C
• InChI: InChI=1S/C17H19N3OS/c1-10-6-5-7-18-14(10)8-11(2)20-9-19-16-15(17(20)21)12(3)13(4)22-16/h5-7,9,11H,8H2,1-4H3
• InChIKey: CSZZUDPLFDQWML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5,6-dimethyl-3-[1-(3-methylpyridin-2-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5,6-dimethyl-3-[1-(3-methylpyridin-2-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 5,6-dimethyl-3-[1-methyl-2-(3-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): 3.67971
• LogD (pH = 7.4): 3.8074994
• Log P: 3.8094196
• 摩尔折射率: 90.2522 cm^3
• 极化性: 33.16819 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: 2.62
• LOG S: -2.42
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 3