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

• ChemBase ID: 661243
• Molecular Formular: C16H19N7O2
• Molecular Mass: 341.36776
• Monoisotopic Mass: 341.16002288
• SMILES: n12c(nnc1CCN(c1c(c(ncc1)OC)C#N)CC2)CNC(=O)C
• Canonical SMILES: N#Cc1c(OC)nccc1N1CCc2n(CC1)c(nn2)CNC(=O)C
• InChI: InChI=1S/C16H19N7O2/c1-11(24)19-10-15-21-20-14-4-6-22(7-8-23(14)15)13-3-5-18-16(25-2)12(13)9-17/h3,5H,4,6-8,10H2,1-2H3,(H,19,24)
• InChIKey: CTJBNTKPPPPSPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.341476
• H Acceptors: 7
• H Donor: 1
• LogD (pH = 5.5): -0.82012343
• LogD (pH = 7.4): -0.8178703
• Log P: -0.81783706
• Molar Refractivity: 92.8099 cm^3
• Polarizability: 33.744576 Å^3
• Polar Surface Area: 108.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: -0.41
• LOG S: -2.91
• Polar Surface Area: 108.96 Å^2
• Rotatable Bonds: 4