6,8-dimethyl-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 677348
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: c12c(nc(cc1O)CN1CCN(Cc3cnccc3)CCC1)c(cc(c2)C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(O)cc(n2)CN1CCCN(CC1)Cc1cccnc1
• InChI: InChI=1S/C23H28N4O/c1-17-11-18(2)23-21(12-17)22(28)13-20(25-23)16-27-8-4-7-26(9-10-27)15-19-5-3-6-24-14-19/h3,5-6,11-14H,4,7-10,15-16H2,1-2H3,(H,25,28)
• InChIKey: GRUISCJWKTXEKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,8-dimethyl-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6,8-dimethyl-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol
• 别名: 6,8-dimethyl-2-{[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.598027
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.5481663
• LogD (pH = 7.4): 2.3215117
• Log P: 3.2909267
• 摩尔折射率: 113.4343 cm^3
• 极化性: 45.038006 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.81
• LOG S: -2.04
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4