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

• ChemBase编号: 852664
• 分子式: C18H15FN4O2
• 平均质量: 338.3357032
• 单一同位素质量: 338.11790396
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H15FN4O2/c19-14-3-1-12(2-4-14)5-8-21-18-22-10-7-15(23-18)16-11-13(17(24)25)6-9-20-16/h1-4,6-7,9-11H,5,8H2,(H,24,25)(H,21,22,23)
• InChIKey: ZMVNFPFEIZTBRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6767688
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.3085083
• LogD (pH = 7.4): -0.13100985
• Log P: 2.8556056
• 摩尔折射率: 91.9376 cm^3
• 极化性: 34.927284 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.12
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 6