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

• ChemBase ID: 489403
• Molecular Formular: C22H26N6O
• Molecular Mass: 390.48144
• Monoisotopic Mass: 390.21680948
• SMILES: n12c(nnc1CCN(Cc1cc(cc(c1)C)C)CC2)CNC(=O)c1ncccc1
• Canonical SMILES: Cc1cc(CN2CCc3n(CC2)c(nn3)CNC(=O)c2ccccn2)cc(c1)C
• InChI: InChI=1S/C22H26N6O/c1-16-11-17(2)13-18(12-16)15-27-8-6-20-25-26-21(28(20)10-9-27)14-24-22(29)19-5-3-4-7-23-19/h3-5,7,11-13H,6,8-10,14-15H2,1-2H3,(H,24,29)
• InChIKey: CWAXLLQLFWTVSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({7-[(3,5-dimethylphenyl)methyl]-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-[(3,5-dimethylphenyl)methyl]-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)pyridine-2-carboxamide
• Synonyms: N-{[7-(3,5-dimethylbenzyl)-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: 14.421071
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5097342
• LogD (pH = 7.4): 1.2579865
• Log P: 1.9895009
• Molar Refractivity: 114.8066 cm^3
• Polarizability: 42.6042 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.87
• LOG S: -4.63
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5