14-[2-(propylsulfanyl)pyrimidin-5-yl]-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase编号: 536978
• 分子式: C18H19N5OS
• 平均质量: 353.44136
• 单一同位素质量: 353.13103125
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C18H19N5OS/c1-2-7-25-18-20-9-12(10-21-18)13-8-16(24)19-11-14-17(13)23-6-4-3-5-15(23)22-14/h3-6,9-10,13H,2,7-8,11H2,1H3,(H,19,24)
• InChIKey: RQZZZEXZGVLOLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 14-[2-(propylsulfanyl)pyrimidin-5-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC传统名: 14-[2-(propylsulfanyl)pyrimidin-5-yl]-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• 别名: 5-[2-(propylthio)pyrimidin-5-yl]-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

理论计算性质

JChem

• Acid pKa: 13.398987
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.1576723
• LogD (pH = 7.4): 1.5060728
• Log P: 1.5132147
• 摩尔折射率: 99.8854 cm^3
• 极化性: 37.5336 Å^3
• 极化表面积: 72.18 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: 4
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.83
• 极化表面积: 72.18 Å^2
• 可自由旋转的化学键: 4