2-[2-(3-fluorophenyl)pyrimidin-5-yl]-N,N,8-trimethylquinoline-4-carboxamide

• ChemBase ID: 459647
• Molecular Formular: C23H19FN4O
• Molecular Mass: 386.4215632
• Monoisotopic Mass: 386.15428947
• SMILES: c1(C(=O)N(C)C)c2c(nc(c1)c1cnc(nc1)c1cc(F)ccc1)c(ccc2)C
• Canonical SMILES: Fc1cccc(c1)c1ncc(cn1)c1cc(C(=O)N(C)C)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C23H19FN4O/c1-14-6-4-9-18-19(23(29)28(2)3)11-20(27-21(14)18)16-12-25-22(26-13-16)15-7-5-8-17(24)10-15/h4-13H,1-3H3
• InChIKey: ANVYEONSKDGXSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(3-fluorophenyl)pyrimidin-5-yl]-N,N,8-trimethylquinoline-4-carboxamide
• IUPAC Traditional name: 2-[2-(3-fluorophenyl)pyrimidin-5-yl]-N,N,8-trimethylquinoline-4-carboxamide
• Synonyms: 2-[2-(3-fluorophenyl)-5-pyrimidinyl]-N,N,8-trimethyl-4-quinolinecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.491921
• LogD (pH = 7.4): 4.491969
• Log P: 4.4919696
• Molar Refractivity: 120.9483 cm^3
• Polarizability: 44.355385 Å^3
• Polar Surface Area: 58.98 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: 3.36
• LOG S: -4.89
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 3