N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

• ChemBase ID: 409340
• Molecular Formular: C13H17N5O3
• Molecular Mass: 291.30578
• Monoisotopic Mass: 291.13313943
• SMILES: c1(cc(=O)[nH]c(=O)[nH]1)C(=O)NCc1n(cnc1)CC(C)C
• Canonical SMILES: O=c1[nH]c(=O)[nH]c(c1)C(=O)NCc1cncn1CC(C)C
• InChI: InChI=1S/C13H17N5O3/c1-8(2)6-18-7-14-4-9(18)5-15-12(20)10-3-11(19)17-13(21)16-10/h3-4,7-8H,5-6H2,1-2H3,(H,15,20)(H2,16,17,19,21)
• InChIKey: UCAJJZUZKVSBMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}-2,6-dioxo-1,3-dihydropyrimidine-4-carboxamide
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2,6-dioxo-1,2,3,6-tetrahydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.81982
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.292417
• LogD (pH = 7.4): -0.86555946
• Log P: -0.8169476
• Molar Refractivity: 76.0793 cm^3
• Polarizability: 28.235699 Å^3
• Polar Surface Area: 105.12 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.95
• LOG S: -1.82
• Polar Surface Area: 112.64 Å^2
• Rotatable Bonds: 5