5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid

• ChemBase编号: 636383
• 分子式: C17H22N6O2
• 平均质量: 342.39558
• 单一同位素质量: 342.18042397
• SMILES: N1(C(Cc2c(C1)[nH]cn2)C(=O)O)Cc1cnc(nc1)N1CCCCC1
• Canonical SMILES: OC(=O)C1Cc2nc[nH]c2CN1Cc1cnc(nc1)N1CCCCC1
• InChI: InChI=1S/C17H22N6O2/c24-16(25)15-6-13-14(21-11-20-13)10-23(15)9-12-7-18-17(19-8-12)22-4-2-1-3-5-22/h7-8,11,15H,1-6,9-10H2,(H,20,21)(H,24,25)
• InChIKey: GSOJSUHDNRTRMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-3H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-{[2-(piperidin-1-yl)pyrimidin-5-yl]methyl}-3H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(2-piperidin-1-ylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-3H-imidazo[4,5-c]pyridine-6-carboxylic acid

理论计算性质

JChem

• Acid pKa: 0.22411902
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -1.2552478
• LogD (pH = 7.4): -1.5864753
• Log P: -1.1090022
• 摩尔折射率: 93.7882 cm^3
• 极化性: 35.115818 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.52
• LOG S: -4.21
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 4