N,N-dimethyl-2-{[(2S)-2-(methylamino)hexanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 626907
• Molecular Formular: C18H32N6O2
• Molecular Mass: 364.48568
• Monoisotopic Mass: 364.25867429
• SMILES: c12n(nc(c1)CNC(=O)[C@@H](NC)CCCC)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: CCCC[C@@H](C(=O)NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)NC
• InChI: InChI=1S/C18H32N6O2/c1-5-6-8-16(19-2)17(25)20-12-14-11-15-13-23(18(26)22(3)4)9-7-10-24(15)21-14/h11,16,19H,5-10,12-13H2,1-4H3,(H,20,25)/t16-/m0/s1
• InChIKey: CXERZMSATHLOJJ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,N-dimethyl-2-{[(2S)-2-(methylamino)hexanamido]methyl}-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: N,N-dimethyl-2-{[(2S)-2-(methylamino)hexanamido]methyl}-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: N,N-dimethyl-2-{[(N-methyl-L-norleucyl)amino]methyl}-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.775513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.0671048
• LogD (pH = 7.4): -1.6576325
• Log P: 0.006600943
• Molar Refractivity: 112.7685 cm^3
• Polarizability: 39.12303 Å^3
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -3.1
• Polar Surface Area: 82.5 Å^2
• Rotatable Bonds: 7