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

• ChemBase ID: 559431
• Molecular Formular: C18H18FN5O2
• Molecular Mass: 355.3662232
• Monoisotopic Mass: 355.14445306
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)F)CNc1nc(N2CC(CC2)O)ccn1
• Canonical SMILES: OC1CCN(C1)c1ccnc(n1)NCc1cc2ccc(cc2[nH]c1=O)F
• InChI: InChI=1S/C18H18FN5O2/c19-13-2-1-11-7-12(17(26)22-15(11)8-13)9-21-18-20-5-3-16(23-18)24-6-4-14(25)10-24/h1-3,5,7-8,14,25H,4,6,9-10H2,(H,22,26)(H,20,21,23)
• InChIKey: ZMEBWPZNNMVNJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.074353
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.31566048
• LogD (pH = 7.4): 1.3822135
• Log P: 1.5351015
• Molar Refractivity: 99.8292 cm^3
• Polarizability: 35.05466 Å^3
• Polar Surface Area: 90.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.99
• LOG S: -2.64
• Polar Surface Area: 94.14 Å^2
• Rotatable Bonds: 4