1,3-dimethyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 821153
• Molecular Formular: C20H23N5O3
• Molecular Mass: 381.42832
• Monoisotopic Mass: 381.18008962
• SMILES: c1(=O)n(c(=O)cc(n1C)C(=O)NC(c1c(n(nc1)c1c(C)cccc1)C)C)C
• Canonical SMILES: CC(c1cnn(c1C)c1ccccc1C)NC(=O)c1cc(=O)n(c(=O)n1C)C
• InChI: InChI=1S/C20H23N5O3/c1-12-8-6-7-9-16(12)25-14(3)15(11-21-25)13(2)22-19(27)17-10-18(26)24(5)20(28)23(17)4/h6-11,13H,1-5H3,(H,22,27)
• InChIKey: XGXWMMVXPZKSJZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: 1,3-dimethyl-N-{1-[5-methyl-1-(2-methylphenyl)pyrazol-4-yl]ethyl}-2,6-dioxopyrimidine-4-carboxamide
• Synonyms: 1,3-dimethyl-N-{1-[5-methyl-1-(2-methylphenyl)-1H-pyrazol-4-yl]ethyl}-2,6-dioxo-1,2,3,6-tetrahydro-4-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.876804
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5761766
• LogD (pH = 7.4): 1.5762693
• Log P: 1.5762705
• Molar Refractivity: 107.3709 cm^3
• Polarizability: 40.17135 Å^3
• Polar Surface Area: 87.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.33
• LOG S: -5.78
• Polar Surface Area: 90.92 Å^2
• Rotatable Bonds: 4