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

• ChemBase ID: 418498
• Molecular Formular: C16H15N5O2
• Molecular Mass: 309.3226
• Monoisotopic Mass: 309.12257475
• SMILES: c12c(nc3n1cccc3)CNC(=O)CC2c1cnc(nc1)OC
• Canonical SMILES: COc1ncc(cn1)C1CC(=O)NCc2c1n1ccccc1n2
• InChI: InChI=1S/C16H15N5O2/c1-23-16-18-7-10(8-19-16)11-6-14(22)17-9-12-15(11)21-5-3-2-4-13(21)20-12/h2-5,7-8,11H,6,9H2,1H3,(H,17,22)
• InChIKey: SJNOEILBXACEHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.432642
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.40372992
• LogD (pH = 7.4): -0.055367384
• Log P: -0.048226118
• Molar Refractivity: 84.2679 cm^3
• Polarizability: 31.483593 Å^3
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.08
• LOG S: -2.7
• Polar Surface Area: 81.41 Å^2
• Rotatable Bonds: 2