2-(propylsulfanyl)-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine

• ChemBase编号: 699751
• 分子式: C17H27N5OS
• 平均质量: 349.49418
• 单一同位素质量: 349.19363151
• SMILES: C1(C(=O)N2CCCC2)NCCN(C1)Cc1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCNC(C1)C(=O)N1CCCC1
• InChI: InChI=1S/C17H27N5OS/c1-2-9-24-17-19-10-14(11-20-17)12-21-8-5-18-15(13-21)16(23)22-6-3-4-7-22/h10-11,15,18H,2-9,12-13H2,1H3
• InChIKey: YSSHFBBKWONXCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propylsulfanyl)-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine
• IUPAC传统名: 2-(propylsulfanyl)-5-{[3-(pyrrolidine-1-carbonyl)piperazin-1-yl]methyl}pyrimidine
• 别名: 2-(propylthio)-5-{[3-(1-pyrrolidinylcarbonyl)-1-piperazinyl]methyl}pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.0114725
• LogD (pH = 7.4): 0.70680666
• Log P: 1.273906
• 摩尔折射率: 99.0336 cm^3
• 极化性: 38.357468 Å^3
• 极化表面积: 61.36 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: 1
• Log P: 1.43
• LOG S: -2.97
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6