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

• ChemBase ID: 371825
• Molecular Formular: C19H24N6O3
• Molecular Mass: 384.43226
• Monoisotopic Mass: 384.19098866
• SMILES: n12c(nnc1CCN(C(=O)C(=O)CC(C)C)CC2)CNC(=O)c1ccncc1
• Canonical SMILES: CC(CC(=O)C(=O)N1CCn2c(CC1)nnc2CNC(=O)c1ccncc1)C
• InChI: InChI=1S/C19H24N6O3/c1-13(2)11-15(26)19(28)24-8-5-16-22-23-17(25(16)10-9-24)12-21-18(27)14-3-6-20-7-4-14/h3-4,6-7,13H,5,8-12H2,1-2H3,(H,21,27)
• InChIKey: ONDBXHLQADTVMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.979014
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.20254694
• LogD (pH = 7.4): -0.19946721
• Log P: -0.19942768
• Molar Refractivity: 103.8773 cm^3
• Polarizability: 38.67235 Å^3
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.68
• LOG S: -3.98
• Polar Surface Area: 110.08 Å^2
• Rotatable Bonds: 5