2-ethoxy-5-(2-{[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase编号: 458874
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(cc(c2nc(N[C@H](c3ncccc3C)C)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)N[C@H](c1ncccc1C)C
• InChI: InChI=1S/C21H22N4O3/c1-4-28-18-8-7-15(12-16(18)20(26)27)17-9-11-23-21(25-17)24-14(3)19-13(2)6-5-10-22-19/h5-12,14H,4H2,1-3H3,(H,26,27)(H,23,24,25)/t14-/m0/s1
• InChIKey: YCXHHTWRMIJLSF-AWEZNQCLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.5952153
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.8651824
• LogD (pH = 7.4): 0.42334875
• Log P: 2.8838108
• 摩尔折射率: 107.5629 cm^3
• 极化性: 41.448666 Å^3
• 极化表面积: 97.23 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: 6
• 质子供体: 2
• Log P: 2.96
• LOG S: -3.19
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 7