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

• ChemBase ID: 518361
• Molecular Formular: C16H20N6S
• Molecular Mass: 328.4352
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-{[2-(propylsulfanyl)pyrimidin-5-yl]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-{[2-(propylthio)pyrimidin-5-yl]methyl}-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.5339443
• LogD (pH = 7.4): 2.047258
• Log P: 2.2764034
• Molar Refractivity: 104.9312 cm^3
• Polarizability: 35.302776 Å^3
• Polar Surface Area: 70.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.8
• LOG S: -2.39
• Polar Surface Area: 70.63 Å^2
• Rotatable Bonds: 5