6-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8-dien-4-one

• ChemBase ID: 491018
• Molecular Formular: C15H17N5O2
• Molecular Mass: 299.32778
• Monoisotopic Mass: 299.13822481
• SMILES: c12c(nc3n1CCCC3)C(c1cnc(nc1)OC)CC(=O)N2
• Canonical SMILES: COc1ncc(cn1)C1CC(=O)Nc2c1nc1n2CCCC1
• InChI: InChI=1S/C15H17N5O2/c1-22-15-16-7-9(8-17-15)10-6-12(21)19-14-13(10)18-11-4-2-3-5-20(11)14/h7-8,10H,2-6H2,1H3,(H,19,21)
• InChIKey: LISJYJXOZAXSNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• IUPAC Traditional name: 6-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.0^2,^7]trideca-2(7),8-dien-4-one
• Synonyms: 4-(2-methoxypyrimidin-5-yl)-3,4,6,7,8,9-hexahydropyrido[3',2':4,5]imidazo[1,2-a]pyridin-2(1H)-one (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.514844
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.2190509
• LogD (pH = 7.4): 0.6442538
• Log P: 0.65406287
• Molar Refractivity: 80.5469 cm^3
• Polarizability: 29.997267 Å^3
• Polar Surface Area: 81.93 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: -0.09
• LOG S: -2.62
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 2