6-[4-(6-oxo-2-phenyl-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile

• ChemBase编号: 458918
• 分子式: C21H19N5O
• 平均质量: 357.40846
• 单一同位素质量: 357.15896025
• SMILES: n1c([nH]c(=O)cc1C1CCN(c2ncc(C#N)cc2)CC1)c1ccccc1
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)c1cc(=O)[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C21H19N5O/c22-13-15-6-7-19(23-14-15)26-10-8-16(9-11-26)18-12-20(27)25-21(24-18)17-4-2-1-3-5-17/h1-7,12,14,16H,8-11H2,(H,24,25,27)
• InChIKey: UEFOOYGTRYSCNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[4-(6-oxo-2-phenyl-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile
• IUPAC传统名: 6-[4-(6-oxo-2-phenyl-1H-pyrimidin-4-yl)piperidin-1-yl]pyridine-3-carbonitrile
• 别名: 6-[4-(6-oxo-2-phenyl-1,6-dihydropyrimidin-4-yl)piperidin-1-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.070073
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8011887
• LogD (pH = 7.4): 2.7936294
• Log P: 2.8017635
• 摩尔折射率: 105.7365 cm^3
• 极化性: 38.791687 Å^3
• 极化表面积: 81.38 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: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -4.0
• 极化表面积: 85.67 Å^2
• 可自由旋转的化学键: 3