2-(2-{[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid

• ChemBase编号: 791043
• 分子式: C21H19N5O3
• 平均质量: 389.40726
• 单一同位素质量: 389.14878949
• SMILES: N1(C(=O)CC(C1)Nc1nc(c2cc(C(=O)O)ccn2)ccn1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(CC1=O)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C21H19N5O3/c1-13-3-2-4-16(9-13)26-12-15(11-19(26)27)24-21-23-8-6-17(25-21)18-10-14(20(28)29)5-7-22-18/h2-10,15H,11-12H2,1H3,(H,28,29)(H,23,24,25)
• InChIKey: JTVJJUCOFXULAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• IUPAC传统名: 2-(2-{[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino}pyrimidin-4-yl)pyridine-4-carboxylic acid
• 别名: 2-(2-{[1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]amino}pyrimidin-4-yl)isonicotinic acid

理论计算性质

JChem

• Acid pKa: 3.668134
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.56762195
• LogD (pH = 7.4): -0.87188786
• Log P: 2.1353886
• 摩尔折射率: 107.2732 cm^3
• 极化性: 41.261177 Å^3
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.83
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 5