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

• ChemBase ID: 576721
• Molecular Formular: C19H27N5O
• Molecular Mass: 341.45058
• Monoisotopic Mass: 341.22156051
• SMILES: c12n(nc(c1)CNC(=O)c1nc(ccc1)C)CCCN(C2)CC(C)C
• Canonical SMILES: CC(CN1CCCn2c(C1)cc(n2)CNC(=O)c1cccc(n1)C)C
• InChI: InChI=1S/C19H27N5O/c1-14(2)12-23-8-5-9-24-17(13-23)10-16(22-24)11-20-19(25)18-7-4-6-15(3)21-18/h4,6-7,10,14H,5,8-9,11-13H2,1-3H3,(H,20,25)
• InChIKey: CDSHTCXLNAINRF-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}pyridine-2-carboxamide
• IUPAC Traditional name: 6-methyl-N-{[5-(2-methylpropyl)-4H,6H,7H,8H-pyrazolo[1,5-a][1,4]diazepin-2-yl]methyl}pyridine-2-carboxamide
• Synonyms: N-[(5-isobutyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a][1,4]diazepin-2-yl)methyl]-6-methylpyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.482955
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2898624
• LogD (pH = 7.4): 0.4636312
• Log P: 1.5750512
• Molar Refractivity: 110.1503 cm^3
• Polarizability: 37.720467 Å^3
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.65
• LOG S: -3.1
• Polar Surface Area: 63.05 Å^2
• Rotatable Bonds: 5