2-{[4-(4-hydroxy-2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methyl}benzonitrile

• ChemBase编号: 743197
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: c1(C(=O)N2CCN(Cc3c(C#N)cccc3)CC2)c(nc(nc1)C)O
• Canonical SMILES: N#Cc1ccccc1CN1CCN(CC1)C(=O)c1cnc(nc1O)C
• InChI: InChI=1S/C18H19N5O2/c1-13-20-11-16(17(24)21-13)18(25)23-8-6-22(7-9-23)12-15-5-3-2-4-14(15)10-19/h2-5,11H,6-9,12H2,1H3,(H,20,21,24)
• InChIKey: ZDUQYOHIYPHIFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-(4-hydroxy-2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methyl}benzonitrile
• IUPAC传统名: 2-{[4-(4-hydroxy-2-methylpyrimidine-5-carbonyl)piperazin-1-yl]methyl}benzonitrile
• 别名: 2-({4-[(4-hydroxy-2-methylpyrimidin-5-yl)carbonyl]piperazin-1-yl}methyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 10.938633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9826264
• LogD (pH = 7.4): 2.2034564
• Log P: 2.2072895
• 摩尔折射率: 94.8972 cm^3
• 极化性: 35.19194 Å^3
• 极化表面积: 93.35 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: -0.45
• LOG S: -2.85
• 极化表面积: 93.35 Å^2
• 可自由旋转的化学键: 3