{4-[(2-ethylpyrimidin-5-yl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 463500
• 分子式: C13H22N4O
• 平均质量: 250.33998
• 单一同位素质量: 250.17936134
• SMILES: N1(C(CN(Cc2cnc(nc2)CC)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1cnc(nc1)CC
• InChI: InChI=1S/C13H22N4O/c1-3-13-14-6-11(7-15-13)8-17-5-4-16(2)12(9-17)10-18/h6-7,12,18H,3-5,8-10H2,1-2H3
• InChIKey: CEOCCEXRPAIYBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(2-ethylpyrimidin-5-yl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[(2-ethylpyrimidin-5-yl)methyl]-1-methylpiperazin-2-yl}methanol
• 别名: {4-[(2-ethylpyrimidin-5-yl)methyl]-1-methylpiperazin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.072546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9454753
• LogD (pH = 7.4): -0.20924643
• Log P: 0.33178076
• 摩尔折射率: 72.5289 cm^3
• 极化性: 27.974796 Å^3
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.83
• LOG S: 0.6
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4