2-{[butyl(pyridin-3-ylmethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

• ChemBase编号: 582023
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(nc(cc2O)CN(Cc2cnccc2)CCCC)ccc(c1)C(=O)N
• Canonical SMILES: CCCCN(Cc1cc(O)c2c(n1)ccc(c2)C(=O)N)Cc1cccnc1
• InChI: InChI=1S/C21H24N4O2/c1-2-3-9-25(13-15-5-4-8-23-12-15)14-17-11-20(26)18-10-16(21(22)27)6-7-19(18)24-17/h4-8,10-12H,2-3,9,13-14H2,1H3,(H2,22,27)(H,24,26)
• InChIKey: IXFNIVNKCWDMEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[butyl(pyridin-3-ylmethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide
• IUPAC传统名: 2-{[butyl(pyridin-3-ylmethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide
• 别名: 2-{[butyl(pyridin-3-ylmethyl)amino]methyl}-4-hydroxyquinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.62175
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.98643476
• LogD (pH = 7.4): 2.3553352
• Log P: 2.5315437
• 摩尔折射率: 105.3884 cm^3
• 极化性: 41.65579 Å^3
• 极化表面积: 92.34 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: 2.75
• LOG S: -2.91
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 8