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

• ChemBase编号: 690135
• 分子式: C12H14N4O2S
• 平均质量: 278.33016
• 单一同位素质量: 278.08374671
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1nc(sc1)C
• Canonical SMILES: OC(=O)C1Cc2[nH]cnc2CN1Cc1csc(n1)C
• InChI: InChI=1S/C12H14N4O2S/c1-7-15-8(5-19-7)3-16-4-10-9(13-6-14-10)2-11(16)12(17)18/h5-6,11H,2-4H2,1H3,(H,13,14)(H,17,18)
• InChIKey: UIYFCCBREZEIPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 2.0312917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.663382
• LogD (pH = 7.4): -2.6628428
• Log P: -1.7470114
• 摩尔折射率: 69.9002 cm^3
• 极化性: 26.872593 Å^3
• 极化表面积: 82.11 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: -0.45
• LOG S: -2.92
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 3