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

• ChemBase编号: 726478
• 分子式: C18H17N5O2
• 平均质量: 335.35988
• 单一同位素质量: 335.13822481
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)NC(c1ccncc1)CC
• Canonical SMILES: CCC(c1ccncc1)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C18H17N5O2/c1-2-14(12-3-7-19-8-4-12)22-18-21-10-6-15(23-18)16-11-13(17(24)25)5-9-20-16/h3-11,14H,2H2,1H3,(H,24,25)(H,21,22,23)
• InChIKey: WOCVRIBKPXNJBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6473598
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.89379346
• LogD (pH = 7.4): -0.65054274
• Log P: 1.4353576
• 摩尔折射率: 93.7521 cm^3
• 极化性: 36.279427 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: 1.79
• LOG S: -1.87
• 极化表面积: 100.89 Å^2
• 可自由旋转的化学键: 6