N,1-dimethyl-2,4-dioxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

• ChemBase ID: 853917
• Molecular Formular: C17H17N5O3
• Molecular Mass: 339.34858
• Monoisotopic Mass: 339.13313943
• SMILES: c1(c(=O)[nH]c(=O)n(c1)C)C(=O)N(Cc1cc(n[nH]1)c1ccccc1)C
• Canonical SMILES: CN(C(=O)c1cn(C)c(=O)[nH]c1=O)Cc1[nH]nc(c1)c1ccccc1
• InChI: InChI=1S/C17H17N5O3/c1-21(16(24)13-10-22(2)17(25)18-15(13)23)9-12-8-14(20-19-12)11-6-4-3-5-7-11/h3-8,10H,9H2,1-2H3,(H,19,20)(H,18,23,25)
• InChIKey: JWXCNNUFROCZIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N,1-dimethyl-2,4-dioxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide
• IUPAC Traditional name: N,1-dimethyl-2,4-dioxo-N-[(5-phenyl-2H-pyrazol-3-yl)methyl]-3H-pyrimidine-5-carboxamide
• Synonyms: N,1-dimethyl-2,4-dioxo-N-[(3-phenyl-1H-pyrazol-5-yl)methyl]-1,2,3,4-tetrahydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.976102
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5774987
• LogD (pH = 7.4): 0.5665256
• Log P: 0.5777716
• Molar Refractivity: 91.4976 cm^3
• Polarizability: 35.477917 Å^3
• Polar Surface Area: 98.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.45
• LOG S: -2.6
• Polar Surface Area: 103.85 Å^2
• Rotatable Bonds: 4