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

• ChemBase编号: 820776
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c1(nc(nc(c1)N1CCN(Cc2c(ccc(c2)C)O)CC1)C)n1nccc1
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN(CC1)c1nc(C)nc(c1)n1cccn1)O
• InChI: InChI=1S/C20H24N6O/c1-15-4-5-18(27)17(12-15)14-24-8-10-25(11-9-24)19-13-20(23-16(2)22-19)26-7-3-6-21-26/h3-7,12-13,27H,8-11,14H2,1-2H3
• InChIKey: XOLDPSZNTLJNFI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.230819
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7329207
• LogD (pH = 7.4): 2.7951906
• Log P: 3.3903546
• 摩尔折射率: 108.4488 cm^3
• 极化性: 39.810436 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: 2.86
• LOG S: -2.71
• 极化表面积: 70.31 Å^2
• 可自由旋转的化学键: 4