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

• ChemBase ID: 833527
• Molecular Formular: C21H22N4O3
• Molecular Mass: 378.42438
• Monoisotopic Mass: 378.16919058
• SMILES: c1(c(=O)[nH]c(nc1)C(C)C)C(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(c1cnc([nH]c1=O)C(C)C)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C21H22N4O3/c1-13(2)18-23-12-16(20(27)25-18)19(26)24-11-15-8-6-10-22-21(15)28-17-9-5-4-7-14(17)3/h4-10,12-13H,11H2,1-3H3,(H,24,26)(H,23,25,27)
• InChIKey: DDALVQVWGAEQPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.953183
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.8531802
• LogD (pH = 7.4): 2.8427804
• Log P: 2.8533814
• Molar Refractivity: 105.3955 cm^3
• Polarizability: 40.27651 Å^3
• Polar Surface Area: 92.68 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.51
• LOG S: -3.25
• Polar Surface Area: 96.97 Å^2
• Rotatable Bonds: 6