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

• ChemBase ID: 507787
• Molecular Formular: C18H16N4O5
• Molecular Mass: 368.34344
• Monoisotopic Mass: 368.11206963
• SMILES: c1(c(=O)[nH]c(=O)[nH]c1)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C18H16N4O5/c1-26-13-6-2-3-7-14(13)27-17-11(5-4-8-19-17)9-20-15(23)12-10-21-18(25)22-16(12)24/h2-8,10H,9H2,1H3,(H,20,23)(H2,21,22,24,25)
• InChIKey: RJRBCLKXURIMJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.974665
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.59235907
• LogD (pH = 7.4): 0.5812778
• Log P: 0.5925597
• Molar Refractivity: 94.2357 cm^3
• Polarizability: 36.065887 Å^3
• Polar Surface Area: 118.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -1.06
• LOG S: -2.29
• Polar Surface Area: 126.17 Å^2
• Rotatable Bonds: 6