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

• ChemBase编号: 407829
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(CC1OCCCC1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)CC1CCCCO1
• InChI: InChI=1S/C23H34N4O2/c1-18-10-13-27-20(17-25(2)16-19-9-5-8-14-29-19)22(24-21(27)15-18)23(28)26-11-6-3-4-7-12-26/h10,13,15,19H,3-9,11-12,14,16-17H2,1-2H3
• InChIKey: KWECJUNXDGGWLB-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)(oxan-2-ylmethyl)amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(methyl)(oxan-2-ylmethyl)amine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-methyl-N-(tetrahydro-2H-pyran-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.94808114
• LogD (pH = 7.4): 2.6005967
• Log P: 2.976304
• 摩尔折射率: 117.4963 cm^3
• 极化性: 44.430744 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.21
• LOG S: -2.94
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 5