4-ethyl-5-{[2-(3-methoxyphenyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl]methyl}-2-methyl-1,3-thiazole

• ChemBase编号: 653215
• 分子式: C20H24N4OS
• 平均质量: 368.49576
• 单一同位素质量: 368.16708241
• SMILES: n1c2c([nH]c1c1cc(OC)ccc1)CCN(C2)Cc1sc(nc1CC)C
• Canonical SMILES: CCc1nc(sc1CN1CCc2c(C1)nc([nH]2)c1cccc(c1)OC)C
• InChI: InChI=1S/C20H24N4OS/c1-4-16-19(26-13(2)21-16)12-24-9-8-17-18(11-24)23-20(22-17)14-6-5-7-15(10-14)25-3/h5-7,10H,4,8-9,11-12H2,1-3H3,(H,22,23)
• InChIKey: LRQZTJZBPVBPEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.192288
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4445486
• LogD (pH = 7.4): 2.798789
• Log P: 2.9466076
• 摩尔折射率: 115.1598 cm^3
• 极化性: 40.7307 Å^3
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.2
• LOG S: -3.6
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5