{[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine

• ChemBase编号: 379220
• 分子式: C24H36N4O2
• 平均质量: 412.56824
• 单一同位素质量: 412.28382641
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(CCC1CCOCC1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)CCC1CCOCC1
• InChI: InChI=1S/C24H36N4O2/c1-19-7-14-28-21(18-26(2)13-8-20-9-15-30-16-10-20)23(25-22(28)17-19)24(29)27-11-5-3-4-6-12-27/h7,14,17,20H,3-6,8-13,15-16,18H2,1-2H3
• InChIKey: UCBACVRKBRFSDX-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}(methyl)[2-(oxan-4-yl)ethyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)[2-(oxan-4-yl)ethyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-N-methyl-2-(tetrahydro-2H-pyran-4-yl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.11468959
• LogD (pH = 7.4): 1.880586
• Log P: 2.9015481
• 摩尔折射率: 122.6121 cm^3
• 极化性: 46.27218 Å^3
• 极化表面积: 50.08 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: 5
• 质子供体: 0
• Log P: 2.88
• LOG S: -3.38
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 6