7-fluoro-3-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1,2-dihydroquinolin-2-one

• ChemBase ID: 328210
• Molecular Formular: C17H14F4N4O
• Molecular Mass: 366.3128728
• Monoisotopic Mass: 366.11037397
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNc1nc(ccn1)CCC(F)(F)F
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(=O)c(c2)CNc1nccc(n1)CCC(F)(F)F
• InChI: InChI=1S/C17H14F4N4O/c18-12-2-1-10-7-11(15(26)25-14(10)8-12)9-23-16-22-6-4-13(24-16)3-5-17(19,20)21/h1-2,4,6-8H,3,5,9H2,(H,25,26)(H,22,23,24)
• InChIKey: GPVWTUFIVWQEEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-fluoro-3-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1,2-dihydroquinolin-2-one
• IUPAC Traditional name: 7-fluoro-3-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)-1H-quinolin-2-one
• Synonyms: 7-fluoro-3-({[4-(3,3,3-trifluoropropyl)pyrimidin-2-yl]amino}methyl)quinolin-2(1H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.08081
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0269406
• LogD (pH = 7.4): 3.0409539
• Log P: 3.0411365
• Molar Refractivity: 90.8309 cm^3
• Polarizability: 31.475447 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.1
• LOG S: -4.52
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5