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

• ChemBase ID: 428362
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1c(Oc2c(cccc2C)C)nccc1
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1cccnc1Oc1c(C)cccc1C
• InChI: InChI=1S/C19H18N4O4/c1-11-5-3-6-12(2)16(11)27-18-13(7-4-8-20-18)10-21-17(25)14-9-15(24)23-19(26)22-14/h3-9H,10H2,1-2H3,(H,21,25)(H2,22,23,24,26)
• InChIKey: ABZSJRDYKSDYKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81817
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.8171859
• LogD (pH = 7.4): 1.8013726
• Log P: 1.8174571
• Molar Refractivity: 99.0859 cm^3
• Polarizability: 37.03712 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: 1.15
• LOG S: -2.85
• Polar Surface Area: 116.94 Å^2
• Rotatable Bonds: 5