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

• ChemBase编号: 335523
• 分子式: C26H30N6O
• 平均质量: 442.556
• 单一同位素质量: 442.24810961
• SMILES: c1(nc2n(c1CNCc1cn(nc1)Cc1ccccc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCc1cnn(c1)Cc1ccccc1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C26H30N6O/c1-20-9-8-14-32-23(24(29-25(20)32)26(33)30-12-6-3-7-13-30)17-27-15-22-16-28-31(19-22)18-21-10-4-2-5-11-21/h2,4-5,8-11,14,16,19,27H,3,6-7,12-13,15,17-18H2,1H3
• InChIKey: VAFVYRWUNFJGBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(1-benzyl-1H-pyrazol-4-yl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [(1-benzylpyrazol-4-yl)methyl]({[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 1-(1-benzyl-1H-pyrazol-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): 1.12708
• LogD (pH = 7.4): 2.7754498
• Log P: 3.1623359
• 摩尔折射率: 142.8735 cm^3
• 极化性: 49.330715 Å^3
• 极化表面积: 67.46 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: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -5.77
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7