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

• ChemBase编号: 363117
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(N2CCN(Cc3ccc(CCC(O)(C)C)cc3)CC2)cc(ncn1)CC
• Canonical SMILES: CCc1ncnc(c1)N1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H32N4O/c1-4-20-15-21(24-17-23-20)26-13-11-25(12-14-26)16-19-7-5-18(6-8-19)9-10-22(2,3)27/h5-8,15,17,27H,4,9-14,16H2,1-3H3
• InChIKey: XTMPKNSNFWDCHI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4801078
• LogD (pH = 7.4): 3.3958669
• Log P: 3.8187673
• 摩尔折射率: 112.5744 cm^3
• 极化性: 42.63398 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.9
• LOG S: -3.35
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7