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

• ChemBase编号: 577511
• 分子式: C14H18N4O2S
• 平均质量: 306.38332
• 单一同位素质量: 306.11504684
• SMILES: N1(C(Cc2c(nc[nH]2)C1)C(=O)O)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CN1Cc2nc[nH]c2CC1C(=O)O)C
• InChI: InChI=1S/C14H18N4O2S/c1-3-9-13(21-8(2)17-9)6-18-5-11-10(15-7-16-11)4-12(18)14(19)20/h7,12H,3-6H2,1-2H3,(H,15,16)(H,19,20)
• InChIKey: VJUYROWFQUQDEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• IUPAC传统名: 5-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine-6-carboxylic acid
• 别名: 5-[(4-ethyl-2-methyl-1,3-thiazol-5-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: 1.0376058
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6165006
• LogD (pH = 7.4): -1.8182117
• Log P: -1.5625948
• 摩尔折射率: 79.4249 cm^3
• 极化性: 30.449757 Å^3
• 极化表面积: 82.11 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: 5
• 质子供体: 2
• Log P: 0.54
• LOG S: -3.97
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 4