2-[4-(2,6-dimethoxypyrimidin-4-yl)-1-methylpiperazin-2-yl]ethan-1-ol

• ChemBase编号: 559022
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: n1c(N2CC(N(CC2)C)CCO)cc(nc1OC)OC
• Canonical SMILES: OCCC1CN(CCN1C)c1cc(OC)nc(n1)OC
• InChI: InChI=1S/C13H22N4O3/c1-16-5-6-17(9-10(16)4-7-18)11-8-12(19-2)15-13(14-11)20-3/h8,10,18H,4-7,9H2,1-3H3
• InChIKey: MVKMVUSETQUJKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2,6-dimethoxypyrimidin-4-yl)-1-methylpiperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[4-(2,6-dimethoxypyrimidin-4-yl)-1-methylpiperazin-2-yl]ethanol
• 别名: 2-[4-(2,6-dimethoxy-4-pyrimidinyl)-1-methyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921757
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.8413339
• LogD (pH = 7.4): 0.7193129
• Log P: 0.98688227
• 摩尔折射率: 77.5283 cm^3
• 极化性: 29.072666 Å^3
• 极化表面积: 70.95 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: 6
• 质子供体: 1
• Log P: 1.19
• LOG S: -1.26
• 极化表面积: 70.95 Å^2
• 可自由旋转的化学键: 5