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

• ChemBase编号: 750373
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: c1(c(n2c(n1)c(ccc2)C)CNC(c1nc(sc1C)C)C)C(=O)N1CCCCC1
• Canonical SMILES: Cc1sc(c(n1)C(NCc1c(nc2n1cccc2C)C(=O)N1CCCCC1)C)C
• InChI: InChI=1S/C22H29N5OS/c1-14-9-8-12-27-18(13-23-15(2)19-16(3)29-17(4)24-19)20(25-21(14)27)22(28)26-10-6-5-7-11-26/h8-9,12,15,23H,5-7,10-11,13H2,1-4H3
• InChIKey: JAAQGUOJZWPCFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [1-(dimethyl-1,3-thiazol-4-yl)ethyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(2,5-dimethyl-1,3-thiazol-4-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): 1.6976085
• LogD (pH = 7.4): 2.973986
• Log P: 3.0879571
• 摩尔折射率: 118.0346 cm^3
• 极化性: 44.310535 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.83
• LOG S: -5.2
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5