N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-6-oxo-1,6-dihydropyridine-3-carboxamide

• ChemBase ID: 762896
• Molecular Formular: C17H24N6O2
• Molecular Mass: 344.41146
• Monoisotopic Mass: 344.19607404
• SMILES: c1(n2c(nn1)CCNCC2)C(NC(=O)c1c[nH]c(=O)cc1)CC(C)C
• Canonical SMILES: CC(CC(c1nnc2n1CCNCC2)NC(=O)c1ccc(=O)[nH]c1)C
• InChI: InChI=1S/C17H24N6O2/c1-11(2)9-13(20-17(25)12-3-4-15(24)19-10-12)16-22-21-14-5-6-18-7-8-23(14)16/h3-4,10-11,13,18H,5-9H2,1-2H3,(H,19,24)(H,20,25)
• InChIKey: JZNCHBWYEVEFJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-6-oxo-1,6-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-(3-methyl-1-{5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}butyl)-6-oxo-1H-pyridine-3-carboxamide
• Synonyms: N-[3-methyl-1-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl)butyl]-6-oxo-1,6-dihydropyridine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.596843
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.697874
• LogD (pH = 7.4): -2.2124941
• Log P: -0.79187065
• Molar Refractivity: 96.2436 cm^3
• Polarizability: 35.762646 Å^3
• Polar Surface Area: 100.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.9
• LOG S: -2.25
• Polar Surface Area: 104.7 Å^2
• Rotatable Bonds: 5