6-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)-2-methylheptan-2-ol

• ChemBase编号: 683430
• 分子式: C24H38N4O2
• 平均质量: 414.58412
• 单一同位素质量: 414.29947648
• SMILES: c1(nc2n(c1CNC(CCCC(O)(C)C)C)ccc(c2)C)C(=O)N1CCCCCC1
• Canonical SMILES: CC(NCc1c(nc2n1ccc(c2)C)C(=O)N1CCCCCC1)CCCC(O)(C)C
• InChI: InChI=1S/C24H38N4O2/c1-18-11-15-28-20(17-25-19(2)10-9-12-24(3,4)30)22(26-21(28)16-18)23(29)27-13-7-5-6-8-14-27/h11,15-16,19,25,30H,5-10,12-14,17H2,1-4H3
• InChIKey: MUVZUWRKIQFPIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)-2-methylheptan-2-ol
• IUPAC传统名: 6-({[2-(azepane-1-carbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)-2-methylheptan-2-ol
• 别名: 6-({[2-(1-azepanylcarbonyl)-7-methylimidazo[1,2-a]pyridin-3-yl]methyl}amino)-2-methyl-2-heptanol

理论计算性质

JChem

• Acid pKa: 18.53074
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.13646969
• LogD (pH = 7.4): 1.607585
• Log P: 3.175614
• 摩尔折射率: 123.225 cm^3
• 极化性: 46.92836 Å^3
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.78
• LOG S: -4.81
• 极化表面积: 69.87 Å^2
• 可自由旋转的化学键: 8