N,N-dimethyl-2-{[(oxan-4-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 507117
• Molecular Formular: C16H27N5O2
• Molecular Mass: 321.41788
• Monoisotopic Mass: 321.21647513
• SMILES: c12n(nc(c1)CNC1CCOCC1)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: O=C(N1CCCn2c(C1)cc(n2)CNC1CCOCC1)N(C)C
• InChI: InChI=1S/C16H27N5O2/c1-19(2)16(22)20-6-3-7-21-15(12-20)10-14(18-21)11-17-13-4-8-23-9-5-13/h10,13,17H,3-9,11-12H2,1-2H3
• InChIKey: XISDNQGMNFBMCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[(oxan-4-yl)amino]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-[(oxan-4-ylamino)methyl]-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: N,N-dimethyl-2-[(tetrahydro-2H-pyran-4-ylamino)methyl]-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.6712823
• LogD (pH = 7.4): -1.9814342
• Log P: -0.9073537
• Molar Refractivity: 100.2206 cm^3
• Polarizability: 34.19648 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.42
• LOG S: -2.5
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3