5-(2-{[(2-chloro-4-fluorophenyl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid

• ChemBase编号: 726940
• 分子式: C20H17ClFN3O3
• 平均质量: 401.8186832
• 单一同位素质量: 401.09424732
• SMILES: c1(cc(c2nc(ncc2)NCc2c(cc(cc2)F)Cl)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCc1ccc(cc1Cl)F
• InChI: InChI=1S/C20H17ClFN3O3/c1-2-28-18-6-4-12(9-15(18)19(26)27)17-7-8-23-20(25-17)24-11-13-3-5-14(22)10-16(13)21/h3-10H,2,11H2,1H3,(H,26,27)(H,23,24,25)
• InChIKey: SAXSXYWDVVUSMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{[(2-chloro-4-fluorophenyl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• IUPAC传统名: 5-(2-{[(2-chloro-4-fluorophenyl)methyl]amino}pyrimidin-4-yl)-2-ethoxybenzoic acid
• 别名: 5-{2-[(2-chloro-4-fluorobenzyl)amino]pyrimidin-4-yl}-2-ethoxybenzoic acid

理论计算性质

JChem

• Acid pKa: 3.3715875
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.6646092
• LogD (pH = 7.4): 1.2229476
• Log P: 3.7509303
• 摩尔折射率: 105.7281 cm^3
• 极化性: 40.303497 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -5.42
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 7