2-(propylsulfanyl)-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidine

• ChemBase编号: 543853
• 分子式: C16H23N5S
• 平均质量: 317.45232
• 单一同位素质量: 317.16741676
• SMILES: c1([nH]ncc1)C1CN(Cc2cnc(nc2)SCCC)CCC1
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCCC(C1)c1ccn[nH]1
• InChI: InChI=1S/C16H23N5S/c1-2-8-22-16-17-9-13(10-18-16)11-21-7-3-4-14(12-21)15-5-6-19-20-15/h5-6,9-10,14H,2-4,7-8,11-12H2,1H3,(H,19,20)
• InChIKey: JGNXMPNMUUDEDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propylsulfanyl)-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(propylsulfanyl)-5-{[3-(2H-pyrazol-3-yl)piperidin-1-yl]methyl}pyrimidine
• 别名: 2-(propylthio)-5-{[3-(1H-pyrazol-5-yl)piperidin-1-yl]methyl}pyrimidine

理论计算性质

Provided by Chembridge

• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: 2.21
• LOG S: -2.39

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 14.3654995
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30422464
• LogD (pH = 7.4): 2.0229332
• Log P: 2.532665
• 摩尔折射率: 93.6204 cm^3
• 极化性: 35.30544 Å^3
• 极化表面积: 57.7 Å^2