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

• ChemBase编号: 855532
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: c1(nc2n(c1CNCC1OCCOC1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCC1COCCO1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C21H30N4O3/c1-16-6-9-25-18(14-22-13-17-15-27-10-11-28-17)20(23-19(25)12-16)21(26)24-7-4-2-3-5-8-24/h6,9,12,17,22H,2-5,7-8,10-11,13-15H2,1H3
• InChIKey: XPHHCVUEYIPVIJ-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}(1,4-dioxan-2-ylmethyl)amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}(1,4-dioxan-2-ylmethyl)amine
• 别名: 1-[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]-N-(1,4-dioxan-2-ylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.992791
• LogD (pH = 7.4): 0.74173844
• Log P: 1.5243894
• 摩尔折射率: 109.1341 cm^3
• 极化性: 41.453518 Å^3
• 极化表面积: 68.1 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: 6
• 质子供体: 1
• Log P: 1.33
• LOG S: -3.09
• 极化表面积: 68.1 Å^2
• 可自由旋转的化学键: 5