5-[6-(methoxymethyl)pyrimidin-4-yl]-8-methylquinoline

• ChemBase ID: 838823
• Molecular Formular: C16H15N3O
• Molecular Mass: 265.3098
• Monoisotopic Mass: 265.12151212
• SMILES: c1(c2c(nccc2)c(cc1)C)c1ncnc(c1)COC
• Canonical SMILES: COCc1ncnc(c1)c1ccc(c2c1cccn2)C
• InChI: InChI=1S/C16H15N3O/c1-11-5-6-13(14-4-3-7-17-16(11)14)15-8-12(9-20-2)18-10-19-15/h3-8,10H,9H2,1-2H3
• InChIKey: OCOMIBGQACIKRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[6-(methoxymethyl)pyrimidin-4-yl]-8-methylquinoline
• IUPAC Traditional name: 5-[6-(methoxymethyl)pyrimidin-4-yl]-8-methylquinoline
• Synonyms: 5-[6-(methoxymethyl)pyrimidin-4-yl]-8-methylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.685749
• LogD (pH = 7.4): 2.710806
• Log P: 2.7111359
• Molar Refractivity: 77.4939 cm^3
• Polarizability: 32.32976 Å^3
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 1.64
• LOG S: -2.54
• Polar Surface Area: 47.9 Å^2
• Rotatable Bonds: 3