4-(3,4-dimethylphenyl)-5-[3-(methylsulfanyl)propyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 489028
• 分子式: C18H25N3S
• 平均质量: 315.4762
• 单一同位素质量: 315.17691882
• SMILES: c12C(c3cc(c(cc3)C)C)N(CCc1[nH]cn2)CCCSC
• Canonical SMILES: CSCCCN1CCc2c(C1c1ccc(c(c1)C)C)nc[nH]2
• InChI: InChI=1S/C18H25N3S/c1-13-5-6-15(11-14(13)2)18-17-16(19-12-20-17)7-9-21(18)8-4-10-22-3/h5-6,11-12,18H,4,7-10H2,1-3H3,(H,19,20)
• InChIKey: AVUUVCPPKURVKF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.939177
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.967997
• LogD (pH = 7.4): 3.40551
• Log P: 3.580341
• 摩尔折射率: 96.6084 cm^3
• 极化性: 36.949356 Å^3
• 极化表面积: 31.92 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: 2
• 质子供体: 1
• Log P: 3.07
• LOG S: -4.12
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 5