2-ethoxy-5-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]benzoic acid

• ChemBase编号: 715096
• 分子式: C17H15N3O3S
• 平均质量: 341.3843
• 单一同位素质量: 341.08341236
• SMILES: c1(nc(sc1)C)c1nc(c2cc(C(=O)O)c(cc2)OCC)ccn1
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)c1csc(n1)C
• InChI: InChI=1S/C17H15N3O3S/c1-3-23-15-5-4-11(8-12(15)17(21)22)13-6-7-18-16(20-13)14-9-24-10(2)19-14/h4-9H,3H2,1-2H3,(H,21,22)
• InChIKey: OUCBDOAPHMBZGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]benzoic acid
• IUPAC传统名: 2-ethoxy-5-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]benzoic acid
• 别名: 2-ethoxy-5-[2-(2-methyl-1,3-thiazol-4-yl)pyrimidin-4-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 3.5901704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.4410233
• LogD (pH = 7.4): -0.0385679
• Log P: 3.3472245
• 摩尔折射率: 100.6427 cm^3
• 极化性: 36.003525 Å^3
• 极化表面积: 85.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.85
• LOG S: -4.12
• 极化表面积: 85.2 Å^2
• 可自由旋转的化学键: 5