1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carbonitrile

• ChemBase编号: 646816
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(C(=O)N2CC(C#N)CCC2)c(nc(nc1)c1ccc(cc1)C)O
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cnc(nc1O)c1ccc(cc1)C
• InChI: InChI=1S/C18H18N4O2/c1-12-4-6-14(7-5-12)16-20-10-15(17(23)21-16)18(24)22-8-2-3-13(9-19)11-22/h4-7,10,13H,2-3,8,11H2,1H3,(H,20,21,23)
• InChIKey: IXTZBHAWBKZSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carbonitrile
• IUPAC传统名: 1-[4-hydroxy-2-(4-methylphenyl)pyrimidine-5-carbonyl]piperidine-3-carbonitrile
• 别名: 1-{[4-hydroxy-2-(4-methylphenyl)pyrimidin-5-yl]carbonyl}piperidine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 10.786581
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3318284
• LogD (pH = 7.4): 3.3316588
• Log P: 3.3318322
• 摩尔折射率: 101.548 cm^3
• 极化性: 34.19013 Å^3
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.87
• LOG S: -2.56
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 2