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

• ChemBase编号: 451582
• 分子式: C12H12N4OS
• 平均质量: 260.31488
• 单一同位素质量: 260.07318202
• SMILES: c12c(=O)n(cnc1scc2C)CCc1c[nH]nc1
• Canonical SMILES: Cc1csc2c1c(=O)n(cn2)CCc1c[nH]nc1
• InChI: InChI=1S/C12H12N4OS/c1-8-6-18-11-10(8)12(17)16(7-13-11)3-2-9-4-14-15-5-9/h4-7H,2-3H2,1H3,(H,14,15)
• InChIKey: FDKDZXWYJNFMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-3-[2-(1H-pyrazol-4-yl)ethyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 5-methyl-3-[2-(1H-pyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4-one
• 别名: 5-methyl-3-[2-(1H-pyrazol-4-yl)ethyl]thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 14.29534
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7246889
• LogD (pH = 7.4): 1.725584
• Log P: 1.7255955
• 摩尔折射率: 72.158 cm^3
• 极化性: 25.557327 Å^3
• 极化表面积: 61.35 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: 1
• Log P: 1.01
• LOG S: -1.96
• 极化表面积: 63.57 Å^2
• 可自由旋转的化学键: 3