[3-(1H-imidazol-1-yl)propyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 564347
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(nc2n(c1CNCCCn1cncc1)cccc2C)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCn1cncc1)cccc2C)N1CCOCC1
• InChI: InChI=1S/C20H26N6O2/c1-16-4-2-8-26-17(14-21-5-3-7-24-9-6-22-15-24)18(23-19(16)26)20(27)25-10-12-28-13-11-25/h2,4,6,8-9,15,21H,3,5,7,10-14H2,1H3
• InChIKey: YVTCDVOSLWRKAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [3-(1H-imidazol-1-yl)propyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [3-(imidazol-1-yl)propyl]({[8-methyl-2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 3-(1H-imidazol-1-yl)-N-{[8-methyl-2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-propanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.2983518
• LogD (pH = 7.4): -1.2543602
• Log P: 0.18354972
• 摩尔折射率: 108.4833 cm^3
• 极化性: 40.45546 Å^3
• 极化表面积: 76.69 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: 7
• 质子供体: 1
• Log P: 0.29
• LOG S: -2.97
• 极化表面积: 76.69 Å^2
• 可自由旋转的化学键: 7