2-(2-{[1-(4-methylpyridin-2-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 417679
• 分子式: C19H19N5O2
• 平均质量: 349.38646
• 单一同位素质量: 349.15387487
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC(c1nccc(c1)C)CC
• Canonical SMILES: CCC(c1nccc(c1)C)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H19N5O2/c1-3-14(16-10-12(2)4-7-20-16)23-19-22-9-6-15(24-19)17-11-13(18(25)26)5-8-21-17/h4-11,14H,3H2,1-2H3,(H,25,26)(H,22,23,24)
• InChIKey: UWEJOBUOXZQSQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[1-(4-methylpyridin-2-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[1-(4-methylpyridin-2-yl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[1-(4-methylpyridin-2-yl)propyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.9171524
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 1.3489811
• LogD (pH = 7.4): -0.09111134
• Log P: 2.548747
• 摩尔折射率: 98.3462 cm^3
• 极化性: 38.043877 Å^3
• 极化表面积: 100.89 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: 6
• 质子供体: 2
• Log P: 2.25
• LOG S: -2.37
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6