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

• ChemBase编号: 765701
• 分子式: C16H22N4OS
• 平均质量: 318.43708
• 单一同位素质量: 318.15143234
• SMILES: c12C(N(Cc3c(nccc3)OC)CCc1[nH]cn2)CCSC
• Canonical SMILES: CSCCC1N(CCc2c1nc[nH]2)Cc1cccnc1OC
• InChI: InChI=1S/C16H22N4OS/c1-21-16-12(4-3-7-17-16)10-20-8-5-13-15(19-11-18-13)14(20)6-9-22-2/h3-4,7,11,14H,5-6,8-10H2,1-2H3,(H,18,19)
• InChIKey: JGRSSEYLRCAODJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.999977
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6939066
• LogD (pH = 7.4): 1.6717924
• Log P: 1.7726122
• 摩尔折射率: 91.1458 cm^3
• 极化性: 35.022587 Å^3
• 极化表面积: 54.04 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: 4
• 质子供体: 1
• Log P: 1.19
• LOG S: -2.54
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 6