5-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-2-(propylsulfanyl)pyrimidine

• ChemBase编号: 676691
• 分子式: C19H23N5OS
• 平均质量: 369.48382
• 单一同位素质量: 369.16233138
• SMILES: c1(c2c(occ2)ccn1)N1CCN(Cc2cnc(nc2)SCCC)CC1
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCN(CC1)c1nccc2c1cco2
• InChI: InChI=1S/C19H23N5OS/c1-2-11-26-19-21-12-15(13-22-19)14-23-6-8-24(9-7-23)18-16-4-10-25-17(16)3-5-20-18/h3-5,10,12-13H,2,6-9,11,14H2,1H3
• InChIKey: HBZZHALEHIFZFA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-2-(propylsulfanyl)pyrimidine
• IUPAC传统名: 5-[(4-{furo[3,2-c]pyridin-4-yl}piperazin-1-yl)methyl]-2-(propylsulfanyl)pyrimidine
• 别名: 4-(4-{[2-(propylthio)pyrimidin-5-yl]methyl}piperazin-1-yl)furo[3,2-c]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.4058826
• LogD (pH = 7.4): 3.309428
• Log P: 3.347836
• 摩尔折射率: 106.838 cm^3
• 极化性: 41.36253 Å^3
• 极化表面积: 58.29 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: 2.73
• LOG S: -3.22
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 6