2-{5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol

• ChemBase编号: 818478
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 378.18042397
• SMILES: c1(cc(n[nH]1)c1c(O)cccc1)C(=O)N1CCN(c2nc(cc(n2)C)C)CC1
• Canonical SMILES: Cc1cc(C)nc(n1)N1CCN(CC1)C(=O)c1[nH]nc(c1)c1ccccc1O
• InChI: InChI=1S/C20H22N6O2/c1-13-11-14(2)22-20(21-13)26-9-7-25(8-10-26)19(28)17-12-16(23-24-17)15-5-3-4-6-18(15)27/h3-6,11-12,27H,7-10H2,1-2H3,(H,23,24)
• InChIKey: BBQQEFWCOJMIBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• IUPAC传统名: 2-{5-[4-(4,6-dimethylpyrimidin-2-yl)piperazine-1-carbonyl]-1H-pyrazol-3-yl}phenol
• 别名: 2-(5-{[4-(4,6-dimethyl-2-pyrimidinyl)-1-piperazinyl]carbonyl}-1H-pyrazol-3-yl)phenol

理论计算性质

JChem

• Acid pKa: 8.802916
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8694935
• LogD (pH = 7.4): 1.9629086
• Log P: 1.9811895
• 摩尔折射率: 107.5817 cm^3
• 极化性: 40.643593 Å^3
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -2.03
• 极化表面积: 98.24 Å^2
• 可自由旋转的化学键: 3