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

• ChemBase编号: 662091
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: c1(cc(c2nc(ncc2)NCCc2cnccc2)ccc1OCC)C(=O)O
• Canonical SMILES: CCOc1ccc(cc1C(=O)O)c1ccnc(n1)NCCc1cccnc1
• InChI: InChI=1S/C20H20N4O3/c1-2-27-18-6-5-15(12-16(18)19(25)26)17-8-11-23-20(24-17)22-10-7-14-4-3-9-21-13-14/h3-6,8-9,11-13H,2,7,10H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: HYPACLRXDSYARJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.3802156
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.4435447
• LogD (pH = 7.4): -0.030998016
• Log P: 1.599257
• 摩尔折射率: 103.305 cm^3
• 极化性: 39.609203 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: 2.57
• LOG S: -2.75
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 8