2-(5-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile

• ChemBase编号: 857795
• 分子式: C22H22N4O2
• 平均质量: 374.43568
• 单一同位素质量: 374.17427596
• SMILES: c1(oc(cc1)CN1CCC(c2nc(nc(c2)O)C)CC1)c1c(C#N)cccc1
• Canonical SMILES: N#Cc1ccccc1c1ccc(o1)CN1CCC(CC1)c1cc(O)nc(n1)C
• InChI: InChI=1S/C22H22N4O2/c1-15-24-20(12-22(27)25-15)16-8-10-26(11-9-16)14-18-6-7-21(28-18)19-5-3-2-4-17(19)13-23/h2-7,12,16H,8-11,14H2,1H3,(H,24,25,27)
• InChIKey: ZZEPHJHWYOLIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• IUPAC传统名: 2-(5-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}furan-2-yl)benzonitrile
• 别名: 2-(5-{[4-(6-hydroxy-2-methylpyrimidin-4-yl)piperidin-1-yl]methyl}-2-furyl)benzonitrile

理论计算性质

JChem

• Acid pKa: 12.695347
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.80648947
• LogD (pH = 7.4): 2.5884936
• Log P: 3.6941924
• 摩尔折射率: 107.6977 cm^3
• 极化性: 41.925793 Å^3
• 极化表面积: 86.18 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: 6
• 质子供体: 1
• Log P: 1.1
• LOG S: -2.13
• 极化表面积: 86.18 Å^2
• 可自由旋转的化学键: 4