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

• ChemBase编号: 671110
• 分子式: C19H20N4O3S
• 平均质量: 384.4521
• 单一同位素质量: 384.12561152
• SMILES: c1(cc(c2nc(ncc2)NCCc2nc(cs2)C)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCc1scc(n1)C
• InChI: InChI=1S/C19H20N4O3S/c1-3-26-16-5-4-13(10-14(16)18(24)25)15-6-8-20-19(23-15)21-9-7-17-22-12(2)11-27-17/h4-6,8,10-11H,3,7,9H2,1-2H3,(H,24,25)(H,20,21,23)
• InChIKey: WUOZFLOYWMOSPL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5590494
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.0196393
• LogD (pH = 7.4): -0.42170164
• Log P: 2.0263157
• 摩尔折射率: 104.5332 cm^3
• 极化性: 40.051712 Å^3
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 3.52
• LOG S: -5.01
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 8