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

• ChemBase编号: 754992
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(N2CC(N(Cc3oc(cc3)C)CC2)CCO)nc(ncc1CC)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(o1)C)c1nc(C)ncc1CC
• InChI: InChI=1S/C19H28N4O2/c1-4-16-11-20-15(3)21-19(16)23-9-8-22(17(12-23)7-10-24)13-18-6-5-14(2)25-18/h5-6,11,17,24H,4,7-10,12-13H2,1-3H3
• InChIKey: BWQMGKZGHNAFNM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9217205
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.09988449
• LogD (pH = 7.4): 2.2215846
• Log P: 2.5106728
• 摩尔折射率: 100.7622 cm^3
• 极化性: 37.577976 Å^3
• 极化表面积: 65.63 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: 5
• 质子供体: 1
• Log P: 1.87
• LOG S: -2.3
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 6