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

• ChemBase编号: 347623
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: c1(nc2n(c1CNCCc1nc(c(s1)C)C)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCc1sc(c(n1)C)C)cccc2C)N1CCCCC1
• InChI: InChI=1S/C22H29N5OS/c1-15-8-7-13-27-18(14-23-10-9-19-24-16(2)17(3)29-19)20(25-21(15)27)22(28)26-11-5-4-6-12-26/h7-8,13,23H,4-6,9-12,14H2,1-3H3
• InChIKey: KBMXKIKABPHRRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(dimethyl-1,3-thiazol-2-yl)ethyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [2-(dimethyl-1,3-thiazol-2-yl)ethyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 2-(4,5-dimethyl-1,3-thiazol-2-yl)-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.104134046
• LogD (pH = 7.4): 1.5446268
• Log P: 2.7562058
• 摩尔折射率: 118.2401 cm^3
• 极化性: 44.230324 Å^3
• 极化表面积: 62.53 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: 5
• 质子供体: 1
• Log P: 2.46
• LOG S: -5.29
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6