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

• ChemBase编号: 431108
• 分子式: C19H28N4OS
• 平均质量: 360.51682
• 单一同位素质量: 360.19838254
• SMILES: c1(nc2n(c1CNCCCSC)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: CSCCCNCc1c(nc2n1cccc2C)C(=O)N1CCCCC1
• InChI: InChI=1S/C19H28N4OS/c1-15-8-6-12-23-16(14-20-9-7-13-25-2)17(21-18(15)23)19(24)22-10-4-3-5-11-22/h6,8,12,20H,3-5,7,9-11,13-14H2,1-2H3
• InChIKey: XIKURHPQQKQZMB-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}[3-(methylsulfanyl)propyl]amine
• IUPAC传统名: {[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}[3-(methylsulfanyl)propyl]amine
• 别名: N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-3-(methylthio)-1-propanamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.6413058
• LogD (pH = 7.4): 0.9511538
• Log P: 2.293766
• 摩尔折射率: 106.5822 cm^3
• 极化性: 40.160267 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.25
• LOG S: -4.39
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6