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

• ChemBase编号: 641731
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: C1(=O)N(CC(C1)Nc1nc(c2cc(C(=O)O)ccn2)ccn1)CCC
• Canonical SMILES: CCCN1CC(CC1=O)Nc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H19N5O3/c1-2-7-22-10-12(9-15(22)23)20-17-19-6-4-13(21-17)14-8-11(16(24)25)3-5-18-14/h3-6,8,12H,2,7,9-10H2,1H3,(H,24,25)(H,19,20,21)
• InChIKey: QVCYAFQUXQFJQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.66816
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.72442734
• LogD (pH = 7.4): -2.163937
• Log P: 0.84327173
• 摩尔折射率: 91.727 cm^3
• 极化性: 35.455112 Å^3
• 极化表面积: 108.31 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: 0.92
• LOG S: -2.48
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 6