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

• ChemBase ID: 464086
• Molecular Formular: C23H28N6O
• Molecular Mass: 404.50802
• Monoisotopic Mass: 404.23245955
• SMILES: n12c(nnc1CCNC(=O)c1cnccc1)CCN(Cc1cc(c(cc1)C)C)CC2
• Canonical SMILES: O=C(c1cccnc1)NCCc1nnc2n1CCN(CC2)Cc1ccc(c(c1)C)C
• InChI: InChI=1S/C23H28N6O/c1-17-5-6-19(14-18(17)2)16-28-11-8-22-27-26-21(29(22)13-12-28)7-10-25-23(30)20-4-3-9-24-15-20/h3-6,9,14-15H,7-8,10-13,16H2,1-2H3,(H,25,30)
• InChIKey: YCLBVWIGXJGWLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.841566
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.65638167
• LogD (pH = 7.4): 1.1157472
• Log P: 1.8406633
• Molar Refractivity: 119.878 cm^3
• Polarizability: 44.441154 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.22
• LOG S: -4.82
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 6