4-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3-thiazol-2-amine

• ChemBase编号: 580701
• 分子式: C12H15N5OS
• 平均质量: 277.3454
• 单一同位素质量: 277.09973113
• SMILES: c1(C(=O)N2Cc3c([nH]cn3)CC2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCc2c(C1)nc[nH]2)N
• InChI: InChI=1S/C12H15N5OS/c1-2-7-10(19-12(13)16-7)11(18)17-4-3-8-9(5-17)15-6-14-8/h6H,2-5H2,1H3,(H2,13,16)(H,14,15)
• InChIKey: PQWSFQBAJMUDDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-ethyl-5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3-thiazol-2-amine
• IUPAC传统名: 4-ethyl-5-{1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl}-1,3-thiazol-2-amine
• 别名: 4-ethyl-5-(1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridin-5-ylcarbonyl)-1,3-thiazol-2-amine

理论计算性质

JChem

• Acid pKa: 12.444488
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.36479774
• LogD (pH = 7.4): 0.15167637
• Log P: 0.16836366
• 摩尔折射率: 73.6571 cm^3
• 极化性: 26.971487 Å^3
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: -0.9
• LOG S: -1.76
• 极化表面积: 87.9 Å^2
• 可自由旋转的化学键: 2