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

• ChemBase ID: 607256
• Molecular Formular: C19H18N4O4
• Molecular Mass: 366.37062
• Monoisotopic Mass: 366.13280508
• SMILES: [nH]1c(=O)c(c[nH]c1=O)CC(=O)NC(c1ccc(cc1)OC)c1ccncc1
• Canonical SMILES: COc1ccc(cc1)C(c1ccncc1)NC(=O)Cc1c[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C19H18N4O4/c1-27-15-4-2-12(3-5-15)17(13-6-8-20-9-7-13)22-16(24)10-14-11-21-19(26)23-18(14)25/h2-9,11,17H,10H2,1H3,(H,22,24)(H2,21,23,25,26)
• InChIKey: KHRROMRLURTKDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.673239
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.108376086
• LogD (pH = 7.4): 0.21084456
• Log P: 0.21468945
• Molar Refractivity: 96.5134 cm^3
• Polarizability: 37.120407 Å^3
• Polar Surface Area: 109.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.6
• LOG S: -1.08
• Polar Surface Area: 116.94 Å^2
• Rotatable Bonds: 6