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

• ChemBase ID: 541346
• Molecular Formular: C22H32N6O
• Molecular Mass: 396.52908
• Monoisotopic Mass: 396.26375967
• SMILES: n12c(nnc1CCN(CC2)CC(CCC=C(C)C)C)CNC(=O)c1ncccc1
• Canonical SMILES: CC(CN1CCc2n(CC1)c(nn2)CNC(=O)c1ccccn1)CCC=C(C)C
• InChI: InChI=1S/C22H32N6O/c1-17(2)7-6-8-18(3)16-27-12-10-20-25-26-21(28(20)14-13-27)15-24-22(29)19-9-4-5-11-23-19/h4-5,7,9,11,18H,6,8,10,12-16H2,1-3H3,(H,24,29)
• InChIKey: VINQNFIEJRRLGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.421075
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.9336538
• LogD (pH = 7.4): 0.748013
• Log P: 2.1422024
• Molar Refractivity: 117.6584 cm^3
• Polarizability: 43.97466 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 2.61
• LOG S: -4.85
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 8