4-(2-chloro-6-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine

• ChemBase编号: 628166
• 分子式: C14H11ClN2OS
• 平均质量: 290.76794
• 单一同位素质量: 290.02806166
• SMILES: c1(c2c(scc2C)ncn1)c1c(Cl)cccc1OC
• Canonical SMILES: COc1cccc(c1c1ncnc2c1c(C)cs2)Cl
• InChI: InChI=1S/C14H11ClN2OS/c1-8-6-19-14-11(8)13(16-7-17-14)12-9(15)4-3-5-10(12)18-2/h3-7H,1-2H3
• InChIKey: KAHJIHQXGKOEAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(2-chloro-6-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine
• IUPAC传统名: 4-(2-chloro-6-methoxyphenyl)-5-methylthieno[2,3-d]pyrimidine
• 别名: 4-(2-chloro-6-methoxyphenyl)-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): 4.2860913
• LogD (pH = 7.4): 4.2860928
• Log P: 4.2860928
• 摩尔折射率: 77.0884 cm^3
• 极化性: 31.16435 Å^3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.49
• LOG S: -4.3
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2