2-(4-methyl-6-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrimidin-2-yl)phenol

• ChemBase编号: 369899
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc(N2CCN(Cc3[nH]nc(c3)C)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: Cc1cc(nc(n1)c1ccccc1O)N1CCN(CC1)Cc1[nH]nc(c1)C
• InChI: InChI=1S/C20H24N6O/c1-14-12-19(22-20(21-14)17-5-3-4-6-18(17)27)26-9-7-25(8-10-26)13-16-11-15(2)23-24-16/h3-6,11-12,27H,7-10,13H2,1-2H3,(H,23,24)
• InChIKey: KSVHLXGONURULJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-6-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrimidin-2-yl)phenol
• IUPAC传统名: 2-(4-methyl-6-{4-[(5-methyl-2H-pyrazol-3-yl)methyl]piperazin-1-yl}pyrimidin-2-yl)phenol
• 别名: 2-(4-methyl-6-{4-[(3-methyl-1H-pyrazol-5-yl)methyl]piperazin-1-yl}pyrimidin-2-yl)phenol

理论计算性质

JChem

• Acid pKa: 7.4232836
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.7129656
• LogD (pH = 7.4): 2.6535664
• Log P: 2.7294745
• 摩尔折射率: 118.267 cm^3
• 极化性: 40.486423 Å^3
• 极化表面积: 81.17 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: 2
• Log P: 1.66
• LOG S: -1.69
• 极化表面积: 81.17 Å^2
• 可自由旋转的化学键: 4