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

• ChemBase编号: 354504
• 分子式: C20H23N5O3
• 平均质量: 381.42832
• 单一同位素质量: 381.18008962
• SMILES: c1(nc(c2cc(C(=O)O)ccn2)ccn1)N1CC(CN2C(=O)CCC2)CCC1
• Canonical SMILES: O=C1CCCN1CC1CCCN(C1)c1nccc(n1)c1nccc(c1)C(=O)O
• InChI: InChI=1S/C20H23N5O3/c26-18-4-2-9-24(18)12-14-3-1-10-25(13-14)20-22-8-6-16(23-20)17-11-15(19(27)28)5-7-21-17/h5-8,11,14H,1-4,9-10,12-13H2,(H,27,28)
• InChIKey: WEHKYTXDNMXXFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6471348
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.2294623
• LogD (pH = 7.4): -1.6689517
• Log P: 1.3917642
• 摩尔折射率: 103.9252 cm^3
• 极化性: 40.244034 Å^3
• 极化表面积: 99.52 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: 1
• Log P: 1.74
• LOG S: -3.47
• 极化表面积: 99.52 Å^2
• 可自由旋转的化学键: 5