5-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-2-methylpyrimidine

• ChemBase ID: 587237
• Molecular Formular: C16H12ClN5
• Molecular Mass: 309.75298
• Monoisotopic Mass: 309.07812309
• SMILES: n12c(nnc1c1cnc(nc1)C)cc(c1c2cc(cc1)Cl)C
• Canonical SMILES: Cc1ncc(cn1)c1nnc2n1c1cc(Cl)ccc1c(c2)C
• InChI: InChI=1S/C16H12ClN5/c1-9-5-15-20-21-16(11-7-18-10(2)19-8-11)22(15)14-6-12(17)3-4-13(9)14/h3-8H,1-2H3
• InChIKey: XEVZDZZMLQTCKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-2-methylpyrimidine
• IUPAC Traditional name: 5-{8-chloro-5-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-yl}-2-methylpyrimidine
• Synonyms: 8-chloro-5-methyl-1-(2-methyl-5-pyrimidinyl)[1,2,4]triazolo[4,3-a]quinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.651873
• LogD (pH = 7.4): 2.6519656
• Log P: 2.6519668
• Molar Refractivity: 98.7166 cm^3
• Polarizability: 33.78631 Å^3
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.76
• LOG S: -4.92
• Polar Surface Area: 55.97 Å^2
• Rotatable Bonds: 1