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

• ChemBase编号: 863940
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1c(N2CCN(Cc3ccc(CCC(O)(C)C)cc3)CC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C21H31N5O/c1-16-14-19(24-20(22)23-16)26-12-10-25(11-13-26)15-18-6-4-17(5-7-18)8-9-21(2,3)27/h4-7,14,27H,8-13,15H2,1-3H3,(H2,22,23,24)
• InChIKey: ADZGCFHKIWFPKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.37515
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.9220808
• LogD (pH = 7.4): 1.8759308
• Log P: 2.9680915
• 摩尔折射率: 112.5939 cm^3
• 极化性: 41.924816 Å^3
• 极化表面积: 78.51 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: 4
• 质子供体: 2
• Log P: 2.48
• LOG S: -3.0
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6