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

• ChemBase编号: 527886
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: c1(c(n2c(n1)cc(cc2)C)CN(C1CCOC1)C)C(=O)N1CCCCCC1
• Canonical SMILES: CN(C1COCC1)Cc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H30N4O2/c1-16-7-11-25-18(14-23(2)17-8-12-27-15-17)20(22-19(25)13-16)21(26)24-9-5-3-4-6-10-24/h7,11,13,17H,3-6,8-10,12,14-15H2,1-2H3
• InChIKey: WUDYQIWKZQYQMW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.062159378
• LogD (pH = 7.4): 1.6827239
• Log P: 2.0143726
• 摩尔折射率: 108.2507 cm^3
• 极化性: 40.749218 Å^3
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.16
• LOG S: -1.91
• 极化表面积: 50.08 Å^2
• 可自由旋转的化学键: 4