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

• ChemBase编号: 611297
• 分子式: C25H33N5O
• 平均质量: 419.56242
• 单一同位素质量: 419.2685107
• SMILES: c1(nc2n(c1CNC(Cc1ncccc1C)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(Cc1ncccc1C)NCc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1
• InChI: InChI=1S/C25H33N5O/c1-18-10-14-30-22(17-27-20(3)16-21-19(2)9-8-11-26-21)24(28-23(30)15-18)25(31)29-12-6-4-5-7-13-29/h8-11,14-15,20,27H,4-7,12-13,16-17H2,1-3H3
• InChIKey: HZWYOSGQDNTGQJ-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-(3-methylpyridin-2-yl)propan-2-yl]amine
• IUPAC传统名: {[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}[1-(3-methylpyridin-2-yl)propan-2-yl]amine
• 别名: N-{[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}-1-(3-methyl-2-pyridinyl)-2-propanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.570644
• LogD (pH = 7.4): 2.2312536
• Log P: 3.48538
• 摩尔折射率: 125.4388 cm^3
• 极化性: 47.487633 Å^3
• 极化表面积: 62.53 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: 2.99
• LOG S: -4.1
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6