{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine

• ChemBase编号: 516367
• 分子式: C23H32N6O
• 平均质量: 408.53978
• 单一同位素质量: 408.26375967
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(Cc1n(ccn1)CC)C)C(=O)N1CCCCCC1
• Canonical SMILES: CCn1ccnc1CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)C
• InChI: InChI=1S/C23H32N6O/c1-4-27-14-10-24-21(27)17-26(3)16-19-22(23(30)28-11-7-5-6-8-12-28)25-20-15-18(2)9-13-29(19)20/h9-10,13-15H,4-8,11-12,16-17H2,1-3H3
• InChIKey: MWOACBACSYKREP-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}[(1-ethyl-1H-imidazol-2-yl)methyl]methylamine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[(1-ethylimidazol-2-yl)methyl]methylamine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methylmethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.6492119
• LogD (pH = 7.4): 2.3465528
• Log P: 2.3727999
• 摩尔折射率: 121.1803 cm^3
• 极化性: 45.26847 Å^3
• 极化表面积: 58.67 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: 6
• 质子供体: 0
• Log P: 2.24
• LOG S: -3.0
• 极化表面积: 58.67 Å^2
• 可自由旋转的化学键: 5