1-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 576536
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c12n(nc(c1)CNC(=O)c1cn(c(=O)cc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1ccc(=O)n(c1)C)C
• InChI: InChI=1S/C19H27N5O2/c1-14(2)11-23-7-4-8-24-17(13-23)9-16(21-24)10-20-19(26)15-5-6-18(25)22(3)12-15/h5-6,9,12,14H,4,7-8,10-11,13H2,1-3H3,(H,20,26)
• InChIKey: BJXMOWHFWCMQTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-N-{[5-(2-methylpropyl)-4H,5H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: 1-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}-6-oxopyridine-3-carboxamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-1-methyl-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1
• Log P: -0.18
• LOG S: -2.96
• Polar Surface Area: 72.16 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 15.236591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.5445526
• LogD (pH = 7.4): -0.7911528
• Log P: 0.32026622
• Molar Refractivity: 113.7147 cm^3
• Polarizability: 38.525734 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 5