methyl 6-methyl-2-(quinolin-8-yl)pyrimidine-4-carboxylate

• ChemBase ID: 842395
• Molecular Formular: C16H13N3O2
• Molecular Mass: 279.29332
• Monoisotopic Mass: 279.10077667
• SMILES: c1(c2c3ncccc3ccc2)nc(C(=O)OC)cc(n1)C
• Canonical SMILES: COC(=O)c1cc(C)nc(n1)c1cccc2c1nccc2
• InChI: InChI=1S/C16H13N3O2/c1-10-9-13(16(20)21-2)19-15(18-10)12-7-3-5-11-6-4-8-17-14(11)12/h3-9H,1-2H3
• InChIKey: LGABCDFBBODQEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-methyl-2-(quinolin-8-yl)pyrimidine-4-carboxylate
• IUPAC Traditional name: methyl 6-methyl-2-(quinolin-8-yl)pyrimidine-4-carboxylate
• Synonyms: methyl 6-methyl-2-(8-quinolinyl)-4-pyrimidinecarboxylate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.792933
• LogD (pH = 7.4): 2.7955549
• Log P: 2.7955885
• Molar Refractivity: 88.2995 cm^3
• Polarizability: 31.646654 Å^3
• Polar Surface Area: 64.97 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: 1.81
• LOG S: -2.78
• Polar Surface Area: 64.97 Å^2
• Rotatable Bonds: 3