2-(2-{[2-(4-ethoxyphenyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 757753
• 分子式: C20H20N4O3
• 平均质量: 364.3978
• 单一同位素质量: 364.15354052
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C20H20N4O3/c1-2-27-16-5-3-14(4-6-16)7-10-22-20-23-12-9-17(24-20)18-13-15(19(25)26)8-11-21-18/h3-6,8-9,11-13H,2,7,10H2,1H3,(H,25,26)(H,22,23,24)
• InChIKey: GNHGDZAXMFYKFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(4-ethoxyphenyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(4-ethoxyphenyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[2-(4-ethoxyphenyl)ethyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6767688
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.364943
• LogD (pH = 7.4): -0.0745751
• Log P: 2.9120402
• 摩尔折射率: 102.933 cm^3
• 极化性: 39.621918 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: 3.27
• LOG S: -4.65
• 极化表面积: 97.23 Å^2
• 可自由旋转的化学键: 8