1-{4-hydroxy-2-[(phenylsulfanyl)methyl]pyrimidine-5-carbonyl}piperidine-3-carbonitrile

• ChemBase编号: 658112
• 分子式: C18H18N4O2S
• 平均质量: 354.42612
• 单一同位素质量: 354.11504684
• SMILES: c1(C(=O)N2CC(C#N)CCC2)c(nc(nc1)CSc1ccccc1)O
• Canonical SMILES: N#CC1CCCN(C1)C(=O)c1cnc(nc1O)CSc1ccccc1
• InChI: InChI=1S/C18H18N4O2S/c19-9-13-5-4-8-22(11-13)18(24)15-10-20-16(21-17(15)23)12-25-14-6-2-1-3-7-14/h1-3,6-7,10,13H,4-5,8,11-12H2,(H,20,21,23)
• InChIKey: SAIUHGRFAGVPQF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.617149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9863033
• LogD (pH = 7.4): 2.9860508
• Log P: 2.9863067
• 摩尔折射率: 98.1255 cm^3
• 极化性: 36.645718 Å^3
• 极化表面积: 90.11 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: 5
• 质子供体: 1
• Log P: 0.72
• LOG S: -2.66
• 极化表面积: 90.11 Å^2
• 可自由旋转的化学键: 4