{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(methylsulfanyl)ethyl]amine

• ChemBase编号: 818569
• 分子式: C18H26N4OS
• 平均质量: 346.49024
• 单一同位素质量: 346.18273247
• SMILES: c1(nc2n(c1CNCCSC)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: CSCCNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C18H26N4OS/c1-14-7-6-11-22-15(13-19-8-12-24-2)16(20-17(14)22)18(23)21-9-4-3-5-10-21/h6-7,11,19H,3-5,8-10,12-13H2,1-2H3
• InChIKey: FYASRZLPJUMQNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(methylsulfanyl)ethyl]amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[2-(methylsulfanyl)ethyl]amine
• 别名: N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-(methylthio)ethanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6465673
• LogD (pH = 7.4): 1.057418
• Log P: 2.0778987
• 摩尔折射率: 101.8708 cm^3
• 极化性: 38.31906 Å^3
• 极化表面积: 49.64 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: 1.87
• LOG S: -3.99
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 5