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

• ChemBase编号: 465801
• 分子式: C18H24N4O
• 平均质量: 312.40936
• 单一同位素质量: 312.19501141
• SMILES: c1(nc(nc(c1)C(C)C)C)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: Cc1nc(cc(n1)C(C)C)N1CCN(CC1)c1ccccc1O
• InChI: InChI=1S/C18H24N4O/c1-13(2)15-12-18(20-14(3)19-15)22-10-8-21(9-11-22)16-6-4-5-7-17(16)23/h4-7,12-13,23H,8-11H2,1-3H3
• InChIKey: VXKWTGHCPQMNCM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.198325
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.14458
• LogD (pH = 7.4): 4.2414956
• Log P: 4.314017
• 摩尔折射率: 94.4112 cm^3
• 极化性: 34.860367 Å^3
• 极化表面积: 52.49 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: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -4.2
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 3