{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine

• ChemBase编号: 468756
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(C(C)C)CCOC)C(=O)N1CCCCCC1
• Canonical SMILES: COCCN(C(C)C)Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H34N4O2/c1-17(2)25(13-14-28-4)16-19-21(22(27)24-10-7-5-6-8-11-24)23-20-15-18(3)9-12-26(19)20/h9,12,15,17H,5-8,10-11,13-14,16H2,1-4H3
• InChIKey: YYBPLMPGLGJISB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(2-methoxyethyl)(propan-2-yl)amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(isopropyl)(2-methoxyethyl)amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-(2-methoxyethyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.35357478
• LogD (pH = 7.4): 2.120008
• Log P: 2.8395538
• 摩尔折射率: 114.8515 cm^3
• 极化性: 43.317493 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 3.04
• LOG S: -2.38
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5