[1-(adamantan-1-yl)propan-2-yl]({[2-(pyrrolidine-1-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 388412
• 分子式: C26H36N4O
• 平均质量: 420.59024
• 单一同位素质量: 420.28891179
• SMILES: c1(c(n2c(n1)cccc2)CNC(CC12CC3CC(C2)CC(C1)C3)C)C(=O)N1CCCC1
• Canonical SMILES: CC(CC12CC3CC(C2)CC(C1)C3)NCc1c(nc2n1cccc2)C(=O)N1CCCC1
• InChI: InChI=1S/C26H36N4O/c1-18(13-26-14-19-10-20(15-26)12-21(11-19)16-26)27-17-22-24(25(31)29-7-4-5-8-29)28-23-6-2-3-9-30(22)23/h2-3,6,9,18-21,27H,4-5,7-8,10-17H2,1H3
• InChIKey: GDPCCUXSXLPVBX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.39341947
• LogD (pH = 7.4): 1.8203743
• Log P: 3.4586654
• 摩尔折射率: 124.461 cm^3
• 极化性: 47.88614 Å^3
• 极化表面积: 49.64 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: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -4.99
• 极化表面积: 49.64 Å^2
• 可自由旋转的化学键: 6