2-[4-(6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]propane-1,3-diol

• ChemBase编号: 343775
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: n1c(N2CCN(C(CO)CO)CC2)cc(nc1c1ccccc1)C
• Canonical SMILES: OCC(N1CCN(CC1)c1cc(C)nc(n1)c1ccccc1)CO
• InChI: InChI=1S/C18H24N4O2/c1-14-11-17(20-18(19-14)15-5-3-2-4-6-15)22-9-7-21(8-10-22)16(12-23)13-24/h2-6,11,16,23-24H,7-10,12-13H2,1H3
• InChIKey: PKOJHZHCPJLONG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]propane-1,3-diol
• IUPAC传统名: 2-[4-(6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]propane-1,3-diol
• 别名: 2-[4-(6-methyl-2-phenylpyrimidin-4-yl)piperazin-1-yl]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.7382765
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.531586
• LogD (pH = 7.4): 1.6585993
• Log P: 1.9317317
• 摩尔折射率: 105.7719 cm^3
• 极化性: 36.637978 Å^3
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.61
• LOG S: -1.96
• 极化表面积: 72.72 Å^2
• 可自由旋转的化学键: 5