2-[4-(4,6-dimethylpyrimidin-2-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol

• ChemBase编号: 864612
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(N2CC(N(Cc3cocc3)CC2)CCO)nc(cc(n1)C)C
• Canonical SMILES: OCCC1CN(CCN1Cc1ccoc1)c1nc(C)cc(n1)C
• InChI: InChI=1S/C17H24N4O2/c1-13-9-14(2)19-17(18-13)21-6-5-20(16(11-21)3-7-22)10-15-4-8-23-12-15/h4,8-9,12,16,22H,3,5-7,10-11H2,1-2H3
• InChIKey: LIJDMJAOSWAERI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(4,6-dimethylpyrimidin-2-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(4,6-dimethylpyrimidin-2-yl)-1-(furan-3-ylmethyl)piperazin-2-yl]ethanol
• 别名: 2-[4-(4,6-dimethyl-2-pyrimidinyl)-1-(3-furylmethyl)-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): -0.3822135
• LogD (pH = 7.4): 1.0613037
• Log P: 1.2407687
• 摩尔折射率: 90.2839 cm^3
• 极化性: 33.97683 Å^3
• 极化表面积: 65.63 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: 1
• Log P: 1.38
• LOG S: -1.68
• 极化表面积: 65.63 Å^2
• 可自由旋转的化学键: 5