2-(2-{[3-(4-chlorophenyl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 484272
• 分子式: C19H17ClN4O2
• 平均质量: 368.81688
• 单一同位素质量: 368.10400348
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCCc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)CCCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H17ClN4O2/c20-15-5-3-13(4-6-15)2-1-9-22-19-23-11-8-16(24-19)17-12-14(18(25)26)7-10-21-17/h3-8,10-12H,1-2,9H2,(H,25,26)(H,22,23,24)
• InChIKey: AFVXHMCBVFCQMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-(4-chlorophenyl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[3-(4-chlorophenyl)propyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[3-(4-chlorophenyl)propyl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.6773555
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.214425
• LogD (pH = 7.4): 0.77490634
• Log P: 3.7601428
• 摩尔折射率: 101.127 cm^3
• 极化性: 38.967033 Å^3
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.85
• LOG S: -5.18
• 极化表面积: 88.0 Å^2
• 可自由旋转的化学键: 7