2-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one

• ChemBase ID: 410037
• Molecular Formular: C17H17FN4O2
• Molecular Mass: 328.3408832
• Monoisotopic Mass: 328.13355402
• SMILES: [nH]1c(nc(cc1=O)C)CCNCc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCc1nc(C)cc(=O)[nH]1
• InChI: InChI=1S/C17H17FN4O2/c1-10-6-17(24)22-16(20-10)4-5-19-9-12-8-15(23)13-7-11(18)2-3-14(13)21-12/h2-3,6-8,19H,4-5,9H2,1H3,(H,21,23)(H,20,22,24)
• InChIKey: MKGLCVFGPJNVDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-6-methyl-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-6-methyl-3H-pyrimidin-4-one
• Synonyms: 2-(2-{[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]amino}ethyl)-6-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.193805
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.1479701
• LogD (pH = 7.4): 0.5572822
• Log P: 0.8948964
• Molar Refractivity: 88.2115 cm^3
• Polarizability: 34.423073 Å^3
• Polar Surface Area: 86.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.83
• LOG S: -3.16
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 5