5-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase编号: 518361
• 分子式: C16H20N6S
• 平均质量: 328.4352
• 单一同位素质量: 328.14701567
• SMILES: c12n(nc(c1)C#N)CCCN(C2)Cc1cnc(nc1)SCCC
• Canonical SMILES: CCCSc1ncc(cn1)CN1CCCn2c(C1)cc(n2)C#N
• InChI: InChI=1S/C16H20N6S/c1-2-6-23-16-18-9-13(10-19-16)11-21-4-3-5-22-15(12-21)7-14(8-17)20-22/h7,9-10H,2-6,11-12H2,1H3
• InChIKey: XYIBYLAGSUFATG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC传统名: 5-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• 别名: 5-{[2-(propylthio)pyrimidin-5-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.5339443
• LogD (pH = 7.4): 2.047258
• Log P: 2.2764034
• 摩尔折射率: 104.9312 cm^3
• 极化性: 35.302776 Å^3
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.8
• LOG S: -2.39
• 极化表面积: 70.63 Å^2
• 可自由旋转的化学键: 5