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

• ChemBase编号: 767014
• 分子式: C19H17N5O3
• 平均质量: 363.36998
• 单一同位素质量: 363.13313943
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccccc1)CCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C19H17N5O3/c25-17(23-14-4-2-1-3-5-14)8-11-22-19-21-10-7-15(24-19)16-12-13(18(26)27)6-9-20-16/h1-7,9-10,12H,8,11H2,(H,23,25)(H,26,27)(H,21,22,24)
• InChIKey: SYWYSEGOJSQSFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[2-(phenylcarbamoyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[2-(phenylcarbamoyl)ethyl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-{2-[(3-anilino-3-oxopropyl)amino]pyrimidin-4-yl}isonicotinic acid (non-preferred name)

理论计算性质

JChem

• Acid pKa: 3.6764848
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 0.3019674
• LogD (pH = 7.4): -1.1375506
• Log P: 1.8497331
• 摩尔折射率: 101.4149 cm^3
• 极化性: 38.38499 Å^3
• 极化表面积: 117.1 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: 6
• 质子供体: 3
• Log P: 1.8
• LOG S: -3.39
• 极化表面积: 117.1 Å^2
• 可自由旋转的化学键: 7