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

• ChemBase编号: 684307
• 分子式: C16H25N5S
• 平均质量: 319.4682
• 单一同位素质量: 319.18306683
• SMILES: c12C(N(Cc3[nH]c(nc3C)CC)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1[nH]c(nc1C)CC
• InChI: InChI=1S/C16H25N5S/c1-4-15-19-11(2)13(20-15)9-21-7-5-12-16(18-10-17-12)14(21)6-8-22-3/h10,14H,4-9H2,1-3H3,(H,17,18)(H,19,20)
• InChIKey: WQELAFGJZXPVCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-4-methyl-5-({4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole
• IUPAC传统名: 2-ethyl-4-methyl-5-({4-[2-(methylsulfanyl)ethyl]-1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}methyl)-1H-imidazole
• 别名: 5-[(2-ethyl-4-methyl-1H-imidazol-5-yl)methyl]-4-[2-(methylthio)ethyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• 质子供体: 2
• LogD (pH = 5.5): -0.9176719
• LogD (pH = 7.4): 1.0971571
• Log P: 1.3100002
• 摩尔折射率: 93.0174 cm^3
• 极化性: 35.585274 Å^3
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.985256
• 质子受体: 3

Provided by Chembridge

• 质子供体: 2
• Log P: 0.49
• LOG S: -1.95
• 极化表面积: 60.6 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3