2-{[(3-cyano-6-methylpyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide

• ChemBase ID: 859049
• Molecular Formular: C18H23N7O
• Molecular Mass: 353.42152
• Monoisotopic Mass: 353.19640839
• SMILES: c12n(nc(c1)CNc1c(C#N)ccc(n1)C)CCCN(C(=O)N(C)C)C2
• Canonical SMILES: N#Cc1ccc(nc1NCc1nn2c(c1)CN(CCC2)C(=O)N(C)C)C
• InChI: InChI=1S/C18H23N7O/c1-13-5-6-14(10-19)17(21-13)20-11-15-9-16-12-24(18(26)23(2)3)7-4-8-25(16)22-15/h5-6,9H,4,7-8,11-12H2,1-3H3,(H,20,21)
• InChIKey: CFOCRLRUMQZZSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3-cyano-6-methylpyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• IUPAC Traditional name: 2-{[(3-cyano-6-methylpyridin-2-yl)amino]methyl}-N,N-dimethyl-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepine-5-carboxamide
• Synonyms: 2-{[(3-cyano-6-methylpyridin-2-yl)amino]methyl}-N,N-dimethyl-7,8-dihydro-4H-pyrazolo[1,5-a][1,4]diazepine-5(6H)-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.162813
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.1280648
• LogD (pH = 7.4): 0.134531
• Log P: 0.1346141
• Molar Refractivity: 111.7732 cm^3
• Polarizability: 36.935127 Å^3
• Polar Surface Area: 90.08 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: 1.08
• LOG S: -2.96
• Polar Surface Area: 90.08 Å^2
• Rotatable Bonds: 3