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

• ChemBase ID: 441936
• Molecular Formular: C16H16FN5O
• Molecular Mass: 313.3295432
• Monoisotopic Mass: 313.13388838
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNc1nc(ccn1)NCC
• Canonical SMILES: CCNc1ccnc(n1)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C16H16FN5O/c1-2-18-14-5-6-19-16(22-14)20-9-11-7-10-3-4-12(17)8-13(10)21-15(11)23/h3-8H,2,9H2,1H3,(H,21,23)(H2,18,19,20,22)
• InChIKey: GARVMAWZKXNKLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.082676
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.7225439
• LogD (pH = 7.4): 1.7988803
• Log P: 1.9985439
• Molar Refractivity: 91.4841 cm^3
• Polarizability: 31.448578 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.25
• LOG S: -3.4
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 5