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

• ChemBase编号: 588570
• 分子式: C25H34N4O
• 平均质量: 406.56366
• 单一同位素质量: 406.27326173
• SMILES: c1(nc2n(c1CNC13CC4CC(C1)CC(C3)C4)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNC13CC4CC(C3)CC(C1)C4)cccc2C)N1CCCCC1
• InChI: InChI=1S/C25H34N4O/c1-17-6-5-9-29-21(22(27-23(17)29)24(30)28-7-3-2-4-8-28)16-26-25-13-18-10-19(14-25)12-20(11-18)15-25/h5-6,9,18-20,26H,2-4,7-8,10-16H2,1H3
• InChIKey: HVXKQGHWGBKEBA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}adamantan-1-amine
• IUPAC传统名: N-{[8-methyl-2-(piperidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}adamantan-1-amine
• 别名: 1-adamantyl{[8-methyl-2-(1-piperidinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}amine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.23883475
• LogD (pH = 7.4): 1.48561
• Log P: 3.376936
• 摩尔折射率: 120.3617 cm^3
• 极化性: 45.96518 Å^3
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.73
• LOG S: -5.04
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 4