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

• ChemBase编号: 774002
• 分子式: C17H19N5O3
• 平均质量: 341.36446
• 单一同位素质量: 341.14878949
• SMILES: n1c(nccc1c1cc(C(=O)O)ccn1)NCCCN1C(=O)CCC1
• Canonical SMILES: O=C1CCCN1CCCNc1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C17H19N5O3/c23-15-3-1-9-22(15)10-2-6-19-17-20-8-5-13(21-17)14-11-12(16(24)25)4-7-18-14/h4-5,7-8,11H,1-3,6,9-10H2,(H,24,25)(H,19,20,21)
• InChIKey: BOEQXZACHJACEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.677294
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.3148217
• LogD (pH = 7.4): -2.7543404
• Log P: 0.2310305
• 摩尔折射率: 92.4046 cm^3
• 极化性: 35.455208 Å^3
• 极化表面积: 108.31 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: 2
• Log P: 0.54
• LOG S: -2.15
• 极化表面积: 108.31 Å^2
• 可自由旋转的化学键: 7