5-ethyl-6-methyl-3-[1-(pyridin-3-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 423404
• 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(Cc1cnccc1)C)sc(c2CC)C
• Canonical SMILES: CCc1c(C)sc2c1c(=O)n(cn2)C(Cc1cccnc1)C
• InChI: InChI=1S/C17H19N3OS/c1-4-14-12(3)22-16-15(14)17(21)20(10-19-16)11(2)8-13-6-5-7-18-9-13/h5-7,9-11H,4,8H2,1-3H3
• InChIKey: HZQIRUXJORZROR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-6-methyl-3-[1-(pyridin-3-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-ethyl-6-methyl-3-[1-(pyridin-3-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 5-ethyl-6-methyl-3-(1-methyl-2-pyridin-3-ylethyl)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): 3.6196237
• LogD (pH = 7.4): 3.7094367
• Log P: 3.7107437
• 摩尔折射率: 90.3898 cm^3
• 极化性: 33.242954 Å^3
• 极化表面积: 45.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.7
• LOG S: -2.49
• 极化表面积: 47.78 Å^2
• 可自由旋转的化学键: 4