4-{4-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-1-yl}benzonitrile

• ChemBase编号: 433811
• 分子式: C21H18N6O2
• 平均质量: 386.40662
• 单一同位素质量: 386.14912385
• SMILES: c1(C(=O)N2CCN(c3ccc(C#N)cc3)CC2)c(nc(nc1)c1cnccc1)O
• Canonical SMILES: N#Cc1ccc(cc1)N1CCN(CC1)C(=O)c1cnc(nc1O)c1cccnc1
• InChI: InChI=1S/C21H18N6O2/c22-12-15-3-5-17(6-4-15)26-8-10-27(11-9-26)21(29)18-14-24-19(25-20(18)28)16-2-1-7-23-13-16/h1-7,13-14H,8-11H2,(H,24,25,28)
• InChIKey: HOPJLZIJDXUIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-1-yl}benzonitrile
• IUPAC传统名: 4-{4-[4-hydroxy-2-(pyridin-3-yl)pyrimidine-5-carbonyl]piperazin-1-yl}benzonitrile
• 别名: 4-{4-[(4-hydroxy-2-pyridin-3-ylpyrimidin-5-yl)carbonyl]piperazin-1-yl}benzonitrile

理论计算性质

JChem

• Acid pKa: 10.740807
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.079302
• LogD (pH = 7.4): 3.0869899
• Log P: 3.0872853
• 摩尔折射率: 119.4129 cm^3
• 极化性: 40.575016 Å^3
• 极化表面积: 106.24 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: 6
• 质子供体: 1
• Log P: 0.54
• LOG S: -2.74
• 极化表面积: 106.24 Å^2
• 可自由旋转的化学键: 3