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

• ChemBase编号: 842903
• 分子式: C15H20N4S
• 平均质量: 288.4111
• 单一同位素质量: 288.14086766
• SMILES: c12C(N(Cc3ncccc3)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1ccccn1
• InChI: InChI=1S/C15H20N4S/c1-20-9-6-14-15-13(17-11-18-15)5-8-19(14)10-12-4-2-3-7-16-12/h2-4,7,11,14H,5-6,8-10H2,1H3,(H,17,18)
• InChIKey: FNNMCMBAIFWFPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.999957
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2056184
• LogD (pH = 7.4): 1.3134252
• Log P: 1.4172978
• 摩尔折射率: 83.8469 cm^3
• 极化性: 32.5048 Å^3
• 极化表面积: 44.81 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: 3
• 质子供体: 1
• Log P: 0.59
• LOG S: -0.51
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5