2-[4-(4-ethyl-5-methylpyrimidin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 741784
• 分子式: C21H30N4O
• 平均质量: 354.4891
• 单一同位素质量: 354.2419616
• SMILES: c1(N2CC(N(Cc3ccc(cc3)C)CC2)CCO)nc(c(cn1)C)CC
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)c1ncc(c(n1)CC)C
• InChI: InChI=1S/C21H30N4O/c1-4-20-17(3)13-22-21(23-20)25-11-10-24(19(15-25)9-12-26)14-18-7-5-16(2)6-8-18/h5-8,13,19,26H,4,9-12,14-15H2,1-3H3
• InChIKey: SSJXIDKAOCEWDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4-ethyl-5-methylpyrimidin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4-ethyl-5-methylpyrimidin-2-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[4-(4-ethyl-5-methyl-2-pyrimidinyl)-1-(4-methylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921721
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4615688
• LogD (pH = 7.4): 3.182314
• Log P: 3.6965315
• 摩尔折射率: 107.8883 cm^3
• 极化性: 40.7173 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: 3.9
• LOG S: -4.11
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 6