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

• ChemBase编号: 746057
• 分子式: C21H28N6O
• 平均质量: 380.48662
• 单一同位素质量: 380.23245955
• SMILES: c1(nc2n(c1CNCCCn1cncc1)cccc2C)C(=O)N1CCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCn1cncc1)cccc2C)N1CCCCC1
• InChI: InChI=1S/C21H28N6O/c1-17-7-5-13-27-18(15-22-8-6-10-25-14-9-23-16-25)19(24-20(17)27)21(28)26-11-3-2-4-12-26/h5,7,9,13-14,16,22H,2-4,6,8,10-12,15H2,1H3
• InChIKey: HILLTQCXXZHJKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2296715
• LogD (pH = 7.4): -0.18585
• Log P: 1.2524163
• 摩尔折射率: 111.5508 cm^3
• 极化性: 41.589085 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: 1.31
• LOG S: -4.08
• 极化表面积: 67.46 Å^2
• 可自由旋转的化学键: 7