N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 852924
• Molecular Formular: C17H13FN4O4
• Molecular Mass: 356.3079232
• Monoisotopic Mass: 356.09208314
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCc1c(Oc2c(F)cccc2)nccc1
• Canonical SMILES: O=C(c1c[nH]c(=O)[nH]c1=O)NCc1cccnc1Oc1ccccc1F
• InChI: InChI=1S/C17H13FN4O4/c18-12-5-1-2-6-13(12)26-16-10(4-3-7-19-16)8-20-14(23)11-9-21-17(25)22-15(11)24/h1-7,9H,8H2,(H,20,23)(H2,21,22,24,25)
• InChIKey: IYRBYZCUBQKSKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,4-dioxo-1,3-dihydropyrimidine-5-carboxamide
• Synonyms: N-{[2-(2-fluorophenoxy)pyridin-3-yl]methyl}-2,4-dioxo-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.974614
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.8927343
• LogD (pH = 7.4): 0.8816499
• Log P: 0.8929329
• Molar Refractivity: 87.9889 cm^3
• Polarizability: 33.26879 Å^3
• Polar Surface Area: 109.42 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: 0.25
• LOG S: -3.32
• Polar Surface Area: 116.94 Å^2
• Rotatable Bonds: 5