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

• ChemBase编号: 715194
• 分子式: C10H17N3S
• 平均质量: 211.32708
• 单一同位素质量: 211.11431856
• SMILES: c12nc[nH]c1CCNC2(CCSC)C
• Canonical SMILES: CC1(CCSC)NCCc2c1nc[nH]2
• InChI: InChI=1S/C10H17N3S/c1-10(4-6-14-2)9-8(3-5-13-10)11-7-12-9/h7,13H,3-6H2,1-2H3,(H,11,12)
• InChIKey: CBXDTOMJRUPCFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-4-[2-(methylsulfanyl)ethyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 4-methyl-4-[2-(methylsulfanyl)ethyl]-1H,5H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 4-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: 12.96446
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -1.549704
• LogD (pH = 7.4): 0.009251441
• Log P: 0.8787432
• 摩尔折射率: 61.332 cm^3
• 极化性: 23.807648 Å^3
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 0.76
• LOG S: -0.39
• 极化表面积: 40.71 Å^2
• 可自由旋转的化学键: 3