4-(2-methoxy-5-methylphenyl)-5-methylthieno[2,3-d]pyrimidine

• ChemBase编号: 857094
• 分子式: C15H14N2OS
• 平均质量: 270.34946
• 单一同位素质量: 270.08268408
• SMILES: c1(c2c(scc2C)ncn1)c1c(ccc(c1)C)OC
• Canonical SMILES: COc1ccc(cc1c1ncnc2c1c(C)cs2)C
• InChI: InChI=1S/C15H14N2OS/c1-9-4-5-12(18-3)11(6-9)14-13-10(2)7-19-15(13)17-8-16-14/h4-8H,1-3H3
• InChIKey: HQPIPZGQSYOXJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-methoxy-5-methylphenyl)-5-methylthieno[2,3-d]pyrimidine
• IUPAC传统名: 4-(2-methoxy-5-methylphenyl)-5-methylthieno[2,3-d]pyrimidine
• 别名: 4-(2-methoxy-5-methylphenyl)-5-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.195466
• LogD (pH = 7.4): 4.1954694
• Log P: 4.1954694
• 摩尔折射率: 77.3248 cm^3
• 极化性: 31.071287 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.59
• LOG S: -4.24
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2