{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}({2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl})amine

• ChemBase编号: 754264
• 分子式: C20H27N7OS
• 平均质量: 413.53968
• 单一同位素质量: 413.19977952
• SMILES: c1(nc2n(c1CNCCSc1n(cnn1)C)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCSc1nncn1C)cccc2C)N1CCCCC1
• InChI: InChI=1S/C20H27N7OS/c1-15-7-6-11-27-16(13-21-8-12-29-20-24-22-14-25(20)2)17(23-18(15)27)19(28)26-9-4-3-5-10-26/h6-7,11,14,21H,3-5,8-10,12-13H2,1-2H3
• InChIKey: AVYDDVHBCOQFHQ-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-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]ethyl})amine
• IUPAC传统名: {2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]ethyl}({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-2-[(4-methyl-4H-1,2,4-triazol-3-yl)thio]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2928691
• LogD (pH = 7.4): 0.43856665
• Log P: 1.2847866
• 摩尔折射率: 119.337 cm^3
• 极化性: 43.795696 Å^3
• 极化表面积: 80.35 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: 7
• 质子供体: 1
• Log P: 0.41
• LOG S: -4.78
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 7