N-{2-methoxy-4-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamido]phenyl}butanamide

• ChemBase ID: 766614
• Molecular Formular: C18H22N4O5
• Molecular Mass: 374.39108
• Monoisotopic Mass: 374.15901982
• SMILES: n1(c(=O)c(c[nH]c1=O)CC(=O)Nc1cc(c(NC(=O)CCC)cc1)OC)C
• Canonical SMILES: CCCC(=O)Nc1ccc(cc1OC)NC(=O)Cc1c[nH]c(=O)n(c1=O)C
• InChI: InChI=1S/C18H22N4O5/c1-4-5-15(23)21-13-7-6-12(9-14(13)27-3)20-16(24)8-11-10-19-18(26)22(2)17(11)25/h6-7,9-10H,4-5,8H2,1-3H3,(H,19,26)(H,20,24)(H,21,23)
• InChIKey: XPQHUMVNCCPPOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-methoxy-4-[2-(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetamido]phenyl}butanamide
• IUPAC Traditional name: N-{2-methoxy-4-[2-(1-methyl-2,6-dioxo-3H-pyrimidin-5-yl)acetamido]phenyl}butanamide
• Synonyms: N-(2-methoxy-4-{[(3-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)acetyl]amino}phenyl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.538201
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.54770404
• LogD (pH = 7.4): 0.54739577
• Log P: 0.547708
• Molar Refractivity: 100.3209 cm^3
• Polarizability: 37.03898 Å^3
• Polar Surface Area: 116.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.04
• LOG S: -3.2
• Polar Surface Area: 122.29 Å^2
• Rotatable Bonds: 7