4,6-dimethyl-3-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase ID: 406525
• Molecular Formular: C20H21N5O2
• Molecular Mass: 363.41304
• Monoisotopic Mass: 363.16952494
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCc2n(c(nn2)c2ccccc2)CC1
• Canonical SMILES: Cc1cc(C)[nH]c(=O)c1C(=O)N1CCc2n(CC1)c(nn2)c1ccccc1
• InChI: InChI=1S/C20H21N5O2/c1-13-12-14(2)21-19(26)17(13)20(27)24-9-8-16-22-23-18(25(16)11-10-24)15-6-4-3-5-7-15/h3-7,12H,8-11H2,1-2H3,(H,21,26)
• InChIKey: KFXFLIYXXDPWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-3-{3-phenyl-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4,6-dimethyl-3-{3-phenyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepine-7-carbonyl}-1H-pyridin-2-one
• Synonyms: 4,6-dimethyl-3-[(3-phenyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)carbonyl]-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.033944
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7224543
• LogD (pH = 7.4): 0.72250926
• Log P: 0.72260046
• Molar Refractivity: 115.6756 cm^3
• Polarizability: 39.106922 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.11
• LOG S: -2.8
• Polar Surface Area: 83.88 Å^2
• Rotatable Bonds: 2