N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 687593
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(c(=O)[nH]c(nc1)C)C(=O)NCc1c(Oc2c(OC)cccc2)nccc1
• Canonical SMILES: COc1ccccc1Oc1ncccc1CNC(=O)c1cnc([nH]c1=O)C
• InChI: InChI=1S/C19H18N4O4/c1-12-21-11-14(18(25)23-12)17(24)22-10-13-6-5-9-20-19(13)27-16-8-4-3-7-15(16)26-2/h3-9,11H,10H2,1-2H3,(H,22,24)(H,21,23,25)
• InChIKey: AAJNTXRYEQDQQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: N-{[2-(2-methoxyphenoxy)pyridin-3-yl]methyl}-2-methyl-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.011695
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.93859124
• LogD (pH = 7.4): 0.92948395
• Log P: 0.9387667
• Molar Refractivity: 97.6161 cm^3
• Polarizability: 37.374306 Å^3
• Polar Surface Area: 101.91 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -1.12
• LOG S: -2.23
• Polar Surface Area: 106.2 Å^2
• Rotatable Bonds: 6