2-ethoxy-5-(2-{[1-(pyridin-4-yl)propyl]amino}pyrimidin-4-yl)benzoic acid

• ChemBase编号: 777437
• 分子式: C21H22N4O3
• 平均质量: 378.42438
• 单一同位素质量: 378.16919058
• SMILES: c1(cc(c2nc(NC(c3ccncc3)CC)ncc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NC(c1ccncc1)CC
• InChI: InChI=1S/C21H22N4O3/c1-3-17(14-7-10-22-11-8-14)24-21-23-12-9-18(25-21)15-5-6-19(28-4-2)16(13-15)20(26)27/h5-13,17H,3-4H2,1-2H3,(H,26,27)(H,23,24,25)
• InChIKey: QPTVLQGJNHTKAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethoxy-5-(2-{[1-(pyridin-4-yl)propyl]amino}pyrimidin-4-yl)benzoic acid
• IUPAC传统名: 2-ethoxy-5-(2-{[1-(pyridin-4-yl)propyl]amino}pyrimidin-4-yl)benzoic acid
• 别名: 2-ethoxy-5-{2-[(1-pyridin-4-ylpropyl)amino]pyrimidin-4-yl}benzoic acid

理论计算性质

JChem

• Acid pKa: 3.3531199
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.9215636
• LogD (pH = 7.4): 0.3850245
• Log P: 2.2089682
• 摩尔折射率: 107.4928 cm^3
• 极化性: 41.524136 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: 3.03
• LOG S: -3.25
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 8