2-(4-methoxyphenyl)-5-[4-(methylsulfanyl)butan-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 486037
• 分子式: C18H25N3OS
• 平均质量: 331.4756
• 单一同位素质量: 331.17183344
• SMILES: n1c2c([nH]c1c1ccc(cc1)OC)CCN(C2)C(CCSC)C
• Canonical SMILES: CSCCC(N1CCc2c(C1)nc([nH]2)c1ccc(cc1)OC)C
• InChI: InChI=1S/C18H25N3OS/c1-13(9-11-23-3)21-10-8-16-17(12-21)20-18(19-16)14-4-6-15(22-2)7-5-14/h4-7,13H,8-12H2,1-3H3,(H,19,20)
• InChIKey: SLJVVJOEZJTBRJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methoxyphenyl)-5-[4-(methylsulfanyl)butan-2-yl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 2-(4-methoxyphenyl)-5-[4-(methylsulfanyl)butan-2-yl]-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 2-(4-methoxyphenyl)-5-[1-methyl-3-(methylthio)propyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.324077
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.44572312
• LogD (pH = 7.4): 2.285617
• Log P: 2.900743
• 摩尔折射率: 108.1517 cm^3
• 极化性: 38.44616 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.37
• LOG S: -3.49
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 6