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

• ChemBase ID: 420092
• Molecular Formular: C16H15N3O2
• Molecular Mass: 281.3092
• Monoisotopic Mass: 281.11642674
• SMILES: c1(c(nc(nc1)OC)OC)c1c2c(nc(cc2)C)ccc1
• Canonical SMILES: COc1nc(OC)ncc1c1cccc2c1ccc(n2)C
• InChI: InChI=1S/C16H15N3O2/c1-10-7-8-12-11(5-4-6-14(12)18-10)13-9-17-16(21-3)19-15(13)20-2/h4-9H,1-3H3
• InChIKey: CHWUYQSTNGZMAO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.84032
• LogD (pH = 7.4): 2.942411
• Log P: 2.9438868
• Molar Refractivity: 79.5572 cm^3
• Polarizability: 32.956394 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