4-(4-methoxy-2,6-dimethylphenyl)thieno[2,3-d]pyrimidine

• ChemBase编号: 846982
• 分子式: C15H14N2OS
• 平均质量: 270.34946
• 单一同位素质量: 270.08268408
• SMILES: c1(c2c(ncn1)scc2)c1c(cc(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(c(c1)C)c1ncnc2c1ccs2
• InChI: InChI=1S/C15H14N2OS/c1-9-6-11(18-3)7-10(2)13(9)14-12-4-5-19-15(12)17-8-16-14/h4-8H,1-3H3
• InChIKey: DRSMTWBQMBQKRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-methoxy-2,6-dimethylphenyl)thieno[2,3-d]pyrimidine
• IUPAC传统名: 4-(4-methoxy-2,6-dimethylphenyl)thieno[2,3-d]pyrimidine
• 别名: 4-(4-methoxy-2,6-dimethylphenyl)thieno[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): 4.1954527
• LogD (pH = 7.4): 4.1954694
• Log P: 4.1954694
• 摩尔折射率: 77.3248 cm^3
• 极化性: 31.070984 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: 3.42
• LOG S: -4.1
• 极化表面积: 35.01 Å^2
• 可自由旋转的化学键: 2