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

• ChemBase编号: 361613
• 分子式: C19H22N4OS
• 平均质量: 354.46918
• 单一同位素质量: 354.15143234
• SMILES: c1(ncc(s1)CN1C(c2c([nH]cn2)CC1)CC)c1c(OC)cccc1
• Canonical SMILES: CCC1N(CCc2c1nc[nH]2)Cc1cnc(s1)c1ccccc1OC
• InChI: InChI=1S/C19H22N4OS/c1-3-16-18-15(21-12-22-18)8-9-23(16)11-13-10-20-19(25-13)14-6-4-5-7-17(14)24-2/h4-7,10,12,16H,3,8-9,11H2,1-2H3,(H,21,22)
• InChIKey: FOLWUAGLSJQXOZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.0004425
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7526618
• LogD (pH = 7.4): 2.9125304
• Log P: 3.0829237
• 摩尔折射率: 110.5186 cm^3
• 极化性: 39.073765 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: 2.89
• LOG S: -3.24
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 5