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

• ChemBase编号: 648827
• 分子式: C15H15N3OS
• 平均质量: 285.3641
• 单一同位素质量: 285.09358312
• SMILES: c1(=O)c2c(ncn1C(Cc1cnccc1)C)scc2C
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)C(Cc1cccnc1)C
• InChI: InChI=1S/C15H15N3OS/c1-10-8-20-14-13(10)15(19)18(9-17-14)11(2)6-12-4-3-5-16-7-12/h3-5,7-9,11H,6H2,1-2H3
• InChIKey: KNPDYYBQUPCGHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[1-(pyridin-3-yl)propan-2-yl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-3-[1-(pyridin-3-yl)propan-2-yl]thieno[2,3-d]pyrimidin-4-one
• 别名: 5-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): 2.5289834
• LogD (pH = 7.4): 2.6190045
• Log P: 2.6203141
• 摩尔折射率: 80.7325 cm^3
• 极化性: 29.646646 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