4-({4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)benzene-1,2-diol

• ChemBase编号: 741744
• 分子式: C19H26N4O2
• 平均质量: 342.43534
• 单一同位素质量: 342.20557609
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(Cc2cc(c(cc2)O)O)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCN(CC1)Cc1ccc(c(c1)O)O
• InChI: InChI=1S/C19H26N4O2/c1-13(2)16-11-19(21-14(3)20-16)23-8-6-22(7-9-23)12-15-4-5-17(24)18(25)10-15/h4-5,10-11,13,24-25H,6-9,12H2,1-3H3
• InChIKey: UVEBFVWXYPWWBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({4-[2-methyl-6-(propan-2-yl)pyrimidin-4-yl]piperazin-1-yl}methyl)benzene-1,2-diol
• IUPAC传统名: 4-{[4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzene-1,2-diol
• 别名: 4-{[4-(6-isopropyl-2-methylpyrimidin-4-yl)piperazin-1-yl]methyl}benzene-1,2-diol

理论计算性质

JChem

• Acid pKa: 9.255874
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4237576
• LogD (pH = 7.4): 3.6037536
• Log P: 3.764143
• 摩尔折射率: 100.5062 cm^3
• 极化性: 37.69036 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.26
• LOG S: -2.04
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 4