2-(ethylsulfanyl)-5-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 783841
• 分子式: C18H22N4OS
• 平均质量: 342.45848
• 单一同位素质量: 342.15143234
• SMILES: c1(ncc(CN2CC(C(=O)c3ncccc3)CCC2)cn1)SCC
• Canonical SMILES: CCSc1ncc(cn1)CN1CCCC(C1)C(=O)c1ccccn1
• InChI: InChI=1S/C18H22N4OS/c1-2-24-18-20-10-14(11-21-18)12-22-9-5-6-15(13-22)17(23)16-7-3-4-8-19-16/h3-4,7-8,10-11,15H,2,5-6,9,12-13H2,1H3
• InChIKey: YWHXGBXWFWFENL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(ethylsulfanyl)-5-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(ethylsulfanyl)-5-{[3-(pyridine-2-carbonyl)piperidin-1-yl]methyl}pyrimidine
• 别名: (1-{[2-(ethylthio)pyrimidin-5-yl]methyl}piperidin-3-yl)(pyridin-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 15.38345
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4987617
• LogD (pH = 7.4): 2.6272085
• Log P: 2.7026005
• 摩尔折射率: 98.2838 cm^3
• 极化性: 37.737225 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.26
• LOG S: -2.62
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 6