2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide

• ChemBase ID: 844339
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: [nH]1c(=O)n(cc(c1=O)C)CC(=O)NCc1c(Oc2c(C)cccc2)nccc1
• Canonical SMILES: O=C(Cn1cc(C)c(=O)[nH]c1=O)NCc1cccnc1Oc1ccccc1C
• InChI: InChI=1S/C20H20N4O4/c1-13-6-3-4-8-16(13)28-19-15(7-5-9-21-19)10-22-17(25)12-24-11-14(2)18(26)23-20(24)27/h3-9,11H,10,12H2,1-2H3,(H,22,25)(H,23,26,27)
• InChIKey: RLRGLGMYDDUNDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide
• Synonyms: 2-(5-methyl-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-N-{[2-(2-methylphenoxy)pyridin-3-yl]methyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.00141
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.7735404
• LogD (pH = 7.4): 1.7725447
• Log P: 1.773619
• Molar Refractivity: 102.0778 cm^3
• Polarizability: 38.94502 Å^3
• Polar Surface Area: 100.63 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: 0.95
• LOG S: -2.79
• Polar Surface Area: 106.08 Å^2
• Rotatable Bonds: 6