2-{1-methyl-4-[(2-methylpyrimidin-5-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 835570
• 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)C)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cnc(nc1)C
• InChI: InChI=1S/C13H22N4O/c1-11-14-7-12(8-15-11)9-17-5-4-16(2)13(10-17)3-6-18/h7-8,13,18H,3-6,9-10H2,1-2H3
• InChIKey: SGQWUALYSQYEII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.7821465
• LogD (pH = 7.4): -0.99964726
• Log P: -0.24413371
• 摩尔折射率: 72.7674 cm^3
• 极化性: 27.975222 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: 0.13
• LOG S: -0.13
• 极化表面积: 52.49 Å^2
• 可自由旋转的化学键: 4