4-hydroxy-2-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)quinoline-6-carboxamide

• ChemBase编号: 540212
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(nc(cc2O)CN(C(Cc2nccc(c2)C)C)C)ccc(c1)C(=O)N
• Canonical SMILES: CN(C(Cc1nccc(c1)C)C)Cc1cc(O)c2c(n1)ccc(c2)C(=O)N
• InChI: InChI=1S/C21H24N4O2/c1-13-6-7-23-16(8-13)9-14(2)25(3)12-17-11-20(26)18-10-15(21(22)27)4-5-19(18)24-17/h4-8,10-11,14H,9,12H2,1-3H3,(H2,22,27)(H,24,26)
• InChIKey: FRRZBCAFPCRDBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-2-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)quinoline-6-carboxamide
• IUPAC传统名: 4-hydroxy-2-({methyl[1-(4-methylpyridin-2-yl)propan-2-yl]amino}methyl)quinoline-6-carboxamide
• 别名: 4-hydroxy-2-({methyl[1-methyl-2-(4-methylpyridin-2-yl)ethyl]amino}methyl)quinoline-6-carboxamide

理论计算性质

JChem

• Acid pKa: 9.692412
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.3406392
• LogD (pH = 7.4): 2.01067
• Log P: 2.4561257
• 摩尔折射率: 105.152 cm^3
• 极化性: 41.50109 Å^3
• 极化表面积: 92.34 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: 2
• Log P: 2.2
• LOG S: -2.44
• 极化表面积: 92.34 Å^2
• 可自由旋转的化学键: 6