2-{1-methyl-4-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 601236
• 分子式: C15H22N6O
• 平均质量: 302.37478
• 单一同位素质量: 302.18550935
• SMILES: c1(cn(nc1)C)c1nc(N2CC(N(CC2)C)CCO)ncc1
• Canonical SMILES: OCCC1CN(CCN1C)c1nccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C15H22N6O/c1-19-6-7-21(11-13(19)4-8-22)15-16-5-3-14(18-15)12-9-17-20(2)10-12/h3,5,9-10,13,22H,4,6-8,11H2,1-2H3
• InChIKey: LYNMTRRDWOCYHJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]piperazin-2-yl}ethanol
• 别名: 2-{1-methyl-4-[4-(1-methyl-1H-pyrazol-4-yl)pyrimidin-2-yl]piperazin-2-yl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.4953854
• LogD (pH = 7.4): 0.17286775
• Log P: 0.57424545
• 摩尔折射率: 97.6425 cm^3
• 极化性: 33.51036 Å^3
• 极化表面积: 70.31 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: -0.14
• LOG S: -1.59
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4