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

• ChemBase ID: 316593
• Molecular Formular: C27H28N6O2
• Molecular Mass: 468.55022
• Monoisotopic Mass: 468.22737417
• SMILES: n12c(nnc1CCN(C(=O)c1c3c(nc(c1)C)ccc(c3)CC)CC2)CNC(=O)c1ccccc1
• Canonical SMILES: CCc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCc2n(CC1)c(nn2)CNC(=O)c1ccccc1
• InChI: InChI=1S/C27H28N6O2/c1-3-19-9-10-23-21(16-19)22(15-18(2)29-23)27(35)32-12-11-24-30-31-25(33(24)14-13-32)17-28-26(34)20-7-5-4-6-8-20/h4-10,15-16H,3,11-14,17H2,1-2H3,(H,28,34)
• InChIKey: FFFMFJQLFHSRKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[7-(6-ethyl-2-methylquinoline-4-carbonyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• IUPAC Traditional name: N-{[7-(6-ethyl-2-methylquinoline-4-carbonyl)-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl}benzamide
• Synonyms: N-({7-[(6-ethyl-2-methyl-4-quinolinyl)carbonyl]-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl}methyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.807564
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3930788
• LogD (pH = 7.4): 2.3980274
• Log P: 2.3980908
• Molar Refractivity: 135.7372 cm^3
• Polarizability: 51.576187 Å^3
• Polar Surface Area: 93.01 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: 1.85
• LOG S: -7.25
• Polar Surface Area: 93.01 Å^2
• Rotatable Bonds: 4