4-ethyl-5-[2-(1H-pyrazol-4-yl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carbonyl]-1,3-thiazol-2-amine

• ChemBase编号: 542134
• 分子式: C15H17N7OS
• 平均质量: 343.40678
• 单一同位素质量: 343.1215292
• SMILES: c1(C(=O)N2Cc3nc([nH]c3CC2)c2c[nH]nc2)c(nc(s1)N)CC
• Canonical SMILES: CCc1nc(sc1C(=O)N1CCc2c(C1)nc([nH]2)c1c[nH]nc1)N
• InChI: InChI=1S/C15H17N7OS/c1-2-9-12(24-15(16)21-9)14(23)22-4-3-10-11(7-22)20-13(19-10)8-5-17-18-6-8/h5-6H,2-4,7H2,1H3,(H2,16,21)(H,17,18)(H,19,20)
• InChIKey: WXEKWHOEUYATDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.1134815
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.38568777
• LogD (pH = 7.4): 0.49563685
• Log P: 0.4973179
• 摩尔折射率: 102.4461 cm^3
• 极化性: 34.034397 Å^3
• 极化表面积: 116.58 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: 4
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.71
• 极化表面积: 116.58 Å^2
• 可自由旋转的化学键: 3