4-(4-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenyl)-2-methylbutan-2-ol

• ChemBase编号: 452811
• 分子式: C22H32N4O
• 平均质量: 368.51568
• 单一同位素质量: 368.25761166
• SMILES: c1(c(c(ncn1)C)C)N1CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: Cc1ncnc(c1C)N1CCN(CC1)Cc1ccc(cc1)CCC(O)(C)C
• InChI: InChI=1S/C22H32N4O/c1-17-18(2)23-16-24-21(17)26-13-11-25(12-14-26)15-20-7-5-19(6-8-20)9-10-22(3,4)27/h5-8,16,27H,9-15H2,1-4H3
• InChIKey: BNRFOLXRYWHSNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• IUPAC传统名: 4-(4-{[4-(5,6-dimethylpyrimidin-4-yl)piperazin-1-yl]methyl}phenyl)-2-methylbutan-2-ol
• 别名: 4-(4-{[4-(5,6-dimethyl-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): 1.3091322
• LogD (pH = 7.4): 3.2276466
• Log P: 3.6316528
• 摩尔折射率: 112.9887 cm^3
• 极化性: 42.557106 Å^3
• 极化表面积: 52.49 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: 1
• Log P: 2.83
• LOG S: -3.3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6