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

• ChemBase ID: 372297
• Molecular Formular: C19H27N5O2
• Molecular Mass: 357.44998
• Monoisotopic Mass: 357.21647513
• SMILES: c1(c(=O)cc([nH]c1)C)C(=O)NCc1nn2c(c1)CN(CC(C)C)CCC2
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1c[nH]c(cc1=O)C)C
• InChI: InChI=1S/C19H27N5O2/c1-13(2)11-23-5-4-6-24-16(12-23)8-15(22-24)9-21-19(26)17-10-20-14(3)7-18(17)25/h7-8,10,13H,4-6,9,11-12H2,1-3H3,(H,20,25)(H,21,26)
• InChIKey: GDKJDIYPODSJLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.11852
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6306243
• LogD (pH = 7.4): 0.11343912
• Log P: 0.70774186
• Molar Refractivity: 114.2833 cm^3
• Polarizability: 38.525734 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.31
• LOG S: -2.85
• Polar Surface Area: 83.02 Å^2
• Rotatable Bonds: 5