14-ethyl-5-methyl-2,8,11-triazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-12-one

• ChemBase ID: 728500
• Molecular Formular: C14H17N3O
• Molecular Mass: 243.30428
• Monoisotopic Mass: 243.13716218
• SMILES: c12n(c3c(n1)CNC(=O)CC3CC)ccc(c2)C
• Canonical SMILES: CCC1CC(=O)NCc2c1n1ccc(cc1n2)C
• InChI: InChI=1S/C14H17N3O/c1-3-10-7-13(18)15-8-11-14(10)17-5-4-9(2)6-12(17)16-11/h4-6,10H,3,7-8H2,1-2H3,(H,15,18)
• InChIKey: TWJLNPQBXWZKJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-ethyl-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• IUPAC Traditional name: 14-ethyl-5-methyl-2,8,11-triazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),3,5,7-tetraen-12-one
• Synonyms: 5-ethyl-9-methyl-1,2,4,5-tetrahydro-3H-pyrido[1',2':1,2]imidazo[4,5-c]azepin-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.253577
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7792862
• LogD (pH = 7.4): 1.1698215
• Log P: 1.1783556
• Molar Refractivity: 70.7416 cm^3
• Polarizability: 26.572208 Å^3
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.19
• LOG S: -1.99
• Polar Surface Area: 46.4 Å^2
• Rotatable Bonds: 1