5-(2,4-dimethoxypyrimidin-5-yl)-8-methylquinoline

• ChemBase ID: 469785
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c1(c(nc(nc1)OC)OC)c1c2c(nccc2)c(cc1)C
• Canonical SMILES: COc1nc(OC)ncc1c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C16H15N3O2/c1-10-6-7-11(12-5-4-8-17-14(10)12)13-9-18-16(21-3)19-15(13)20-2/h4-9H,1-3H3
• InChIKey: YHIRDTREIDENLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,4-dimethoxypyrimidin-5-yl)-8-methylquinoline
• IUPAC Traditional name: 5-(2,4-dimethoxypyrimidin-5-yl)-8-methylquinoline
• Synonyms: 5-(2,4-dimethoxypyrimidin-5-yl)-8-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.2974036
• LogD (pH = 7.4): 3.3255658
• Log P: 3.325938
• Molar Refractivity: 80.0069 cm^3
• Polarizability: 32.95741 Å^3
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.29
• LOG S: -4.06
• Polar Surface Area: 57.13 Å^2
• Rotatable Bonds: 3