4,7,8-trimethyl-2-(pyrimidin-5-yl)quinoline

• ChemBase ID: 437493
• Molecular Formular: C16H15N3
• Molecular Mass: 249.3104
• Monoisotopic Mass: 249.1265975
• SMILES: n1c2c(c(cc1c1cncnc1)C)ccc(c2C)C
• Canonical SMILES: Cc1ccc2c(c1C)nc(cc2C)c1cncnc1
• InChI: InChI=1S/C16H15N3/c1-10-4-5-14-11(2)6-15(19-16(14)12(10)3)13-7-17-9-18-8-13/h4-9H,1-3H3
• InChIKey: XASQQAWIYMGGDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7,8-trimethyl-2-(pyrimidin-5-yl)quinoline
• IUPAC Traditional name: 4,7,8-trimethyl-2-(pyrimidin-5-yl)quinoline
• Synonyms: 4,7,8-trimethyl-2-pyrimidin-5-ylquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7620263
• LogD (pH = 7.4): 3.7804892
• Log P: 3.78073
• Molar Refractivity: 76.5314 cm^3
• Polarizability: 31.54759 Å^3
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.93
• LOG S: -3.52
• Polar Surface Area: 38.67 Å^2
• Rotatable Bonds: 1