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

• ChemBase编号: 452670
• 分子式: C22H29N5OS
• 平均质量: 411.56356
• 单一同位素质量: 411.20928157
• SMILES: c1(nc2n(c1CNCc1nc(sc1)C(C)C)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1csc(n1)C(C)C)cccc2C)N1CCCCC1
• InChI: InChI=1S/C22H29N5OS/c1-15(2)21-24-17(14-29-21)12-23-13-18-19(22(28)26-9-5-4-6-10-26)25-20-16(3)8-7-11-27(18)20/h7-8,11,14-15,23H,4-6,9-10,12-13H2,1-3H3
• InChIKey: GTUDTAADHFIHLI-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-(propan-2-yl)-1,3-thiazol-4-yl]methyl})amine
• IUPAC传统名: [(2-isopropyl-1,3-thiazol-4-yl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(2-isopropyl-1,3-thiazol-4-yl)-N-{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9417824
• LogD (pH = 7.4): 3.0461457
• Log P: 3.1168542
• 摩尔折射率: 117.6858 cm^3
• 极化性: 44.390438 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: 2.0
• LOG S: -5.25
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 5