5-[2-(piperidin-1-yl)-1,3-thiazole-4-carbonyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxylic acid

• ChemBase编号: 817730
• 分子式: C16H19N5O3S
• 平均质量: 361.41876
• 单一同位素质量: 361.12086049
• SMILES: N1(C(c2c([nH]cn2)CC1)C(=O)O)C(=O)c1nc(sc1)N1CCCCC1
• Canonical SMILES: OC(=O)C1N(CCc2c1nc[nH]2)C(=O)c1csc(n1)N1CCCCC1
• InChI: InChI=1S/C16H19N5O3S/c22-14(11-8-25-16(19-11)20-5-2-1-3-6-20)21-7-4-10-12(18-9-17-10)13(21)15(23)24/h8-9,13H,1-7H2,(H,17,18)(H,23,24)
• InChIKey: OELPIUTXUYBETO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.17523
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.012446309
• LogD (pH = 7.4): -1.2622627
• Log P: 0.06907031
• 摩尔折射率: 92.1329 cm^3
• 极化性: 34.278378 Å^3
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.84
• LOG S: -1.57
• 极化表面积: 102.42 Å^2
• 可自由旋转的化学键: 3