2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methylquinolin-4-ol

• ChemBase编号: 838196
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: n1c(N2CCN(Cc3nc4c(c(c3)O)cc(cc4)C)CC2)cc(nc1N)C
• Canonical SMILES: Cc1nc(N)nc(c1)N1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)C
• InChI: InChI=1S/C20H24N6O/c1-13-3-4-17-16(9-13)18(27)11-15(23-17)12-25-5-7-26(8-6-25)19-10-14(2)22-20(21)24-19/h3-4,9-11H,5-8,12H2,1-2H3,(H,23,27)(H2,21,22,24)
• InChIKey: BQAHRTISMIQEHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methylquinolin-4-ol
• IUPAC传统名: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methylquinolin-4-ol
• 别名: 2-{[4-(2-amino-6-methylpyrimidin-4-yl)piperazin-1-yl]methyl}-6-methylquinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.3028755
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 0.29324794
• LogD (pH = 7.4): 2.0344827
• Log P: 2.7540424
• 摩尔折射率: 107.7862 cm^3
• 极化性: 41.159496 Å^3
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.82
• LOG S: -3.26
• 极化表面积: 91.4 Å^2
• 可自由旋转的化学键: 3