5-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile

• ChemBase ID: 487333
• Molecular Formular: C17H20N6O2
• Molecular Mass: 340.3797
• Monoisotopic Mass: 340.16477391
• SMILES: c1(=O)n(c(cc(n1)C)C)CCC(=O)N1Cc2n(nc(c2)C#N)CCC1
• Canonical SMILES: N#Cc1nn2c(c1)CN(CCC2)C(=O)CCn1c(C)cc(nc1=O)C
• InChI: InChI=1S/C17H20N6O2/c1-12-8-13(2)22(17(25)19-12)7-4-16(24)21-5-3-6-23-15(11-21)9-14(10-18)20-23/h8-9H,3-7,11H2,1-2H3
• InChIKey: PJCPCZCWEOGQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(4,6-dimethyl-2-oxo-1,2-dihydropyrimidin-1-yl)propanoyl]-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• IUPAC Traditional name: 5-[3-(4,6-dimethyl-2-oxopyrimidin-1-yl)propanoyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-2-carbonitrile
• Synonyms: 5-[3-(4,6-dimethyl-2-oxopyrimidin-1(2H)-yl)propanoyl]-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): -0.40646258
• LogD (pH = 7.4): -0.40646142
• Log P: -0.4064614
• Molar Refractivity: 104.3102 cm^3
• Polarizability: 34.411495 Å^3
• Polar Surface Area: 94.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.72
• LOG S: -2.64
• Polar Surface Area: 96.81 Å^2
• Rotatable Bonds: 3