2-[4-(2-methyl-5-propylpyrimidin-4-yl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 401506
• 分子式: C18H32N4O
• 平均质量: 320.47288
• 单一同位素质量: 320.25761166
• SMILES: c1(N2CC(N(CC2)CC(C)C)CCO)nc(ncc1CCC)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1nc(C)ncc1CCC
• InChI: InChI=1S/C18H32N4O/c1-5-6-16-11-19-15(4)20-18(16)22-9-8-21(12-14(2)3)17(13-22)7-10-23/h11,14,17,23H,5-10,12-13H2,1-4H3
• InChIKey: AQEHGAHGZDGXTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methyl-5-propylpyrimidin-4-yl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2-methyl-5-propylpyrimidin-4-yl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
• 别名: 2-[1-isobutyl-4-(2-methyl-5-propyl-4-pyrimidinyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.92174
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.049036272
• LogD (pH = 7.4): 2.2059693
• Log P: 3.2168436
• 摩尔折射率: 96.9542 cm^3
• 极化性: 36.718697 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: 2.69
• LOG S: -2.83
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 7