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

• ChemBase编号: 683036
• 分子式: C22H33N5O
• 平均质量: 383.53032
• 单一同位素质量: 383.2685107
• SMILES: c1(nc2n(c1CNCCN1CCCC1)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2CNCCN1CCCC1)C(=O)N1CCCCCC1
• InChI: InChI=1S/C22H33N5O/c1-18-8-14-27-19(17-23-9-15-25-10-6-7-11-25)21(24-20(27)16-18)22(28)26-12-4-2-3-5-13-26/h8,14,16,23H,2-7,9-13,15,17H2,1H3
• InChIKey: DJEJXKZBIZQAPI-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}[2-(pyrrolidin-1-yl)ethyl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[2-(pyrrolidin-1-yl)ethyl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-2-(1-pyrrolidinyl)ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.98264295
• LogD (pH = 7.4): 0.7152267
• Log P: 2.1545403
• 摩尔折射率: 114.906 cm^3
• 极化性: 43.42461 Å^3
• 极化表面积: 52.88 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: 1
• Log P: 2.66
• LOG S: -3.13
• 极化表面积: 52.88 Å^2
• 可自由旋转的化学键: 6