N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 436925
• Molecular Formular: C17H12F2N4O4
• Molecular Mass: 374.2983864
• Monoisotopic Mass: 374.08266132
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1c(Oc2cc(c(cc2)F)F)nccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1cccnc1Oc1ccc(c(c1)F)F
• InChI: InChI=1S/C17H12F2N4O4/c18-11-4-3-10(6-12(11)19)27-16-9(2-1-5-20-16)8-21-15(25)13-7-14(24)23-17(26)22-13/h1-7H,8H2,(H,21,25)(H2,22,23,24,26)
• InChIKey: NHBHCSWMCLSOCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-{[2-(3,4-difluorophenoxy)pyridin-3-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 1.059933
• Log P: 1.0760182
• Molar Refractivity: 89.4363 cm^3
• Polarizability: 33.05827 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 8.818146
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.0757468

供应商提供(Chembridge)

• Log P: 0.62
• LOG S: -2.46
• Polar Surface Area: 116.94 Å^2
• Rotatable Bonds: 5
• H Acceptors: 5
• H Donor: 3