[4-(azepan-1-yl)butyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine

• ChemBase编号: 344556
• 分子式: C23H35N5O2
• 平均质量: 413.5563
• 单一同位素质量: 413.27907539
• SMILES: c1(nc2n(c1CNCCCCN1CCCCCC1)cccc2)C(=O)N1CCOCC1
• Canonical SMILES: O=C(c1nc2n(c1CNCCCCN1CCCCCC1)cccc2)N1CCOCC1
• InChI: InChI=1S/C23H35N5O2/c29-23(27-15-17-30-18-16-27)22-20(28-14-7-3-9-21(28)25-22)19-24-10-4-8-13-26-11-5-1-2-6-12-26/h3,7,9,14,24H,1-2,4-6,8,10-13,15-19H2
• InChIKey: NWYKEEQPZRQBJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(azepan-1-yl)butyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• IUPAC传统名: [4-(azepan-1-yl)butyl]({[2-(morpholine-4-carbonyl)imidazo[1,2-a]pyridin-3-yl]methyl})amine
• 别名: 4-(1-azepanyl)-N-{[2-(4-morpholinylcarbonyl)imidazo[1,2-a]pyridin-3-yl]methyl}-1-butanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.6446466
• LogD (pH = 7.4): -2.3623068
• Log P: 1.5941434
• 摩尔折射率: 120.9083 cm^3
• 极化性: 46.035152 Å^3
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -2.82
• 极化表面积: 62.11 Å^2
• 可自由旋转的化学键: 8