N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide

• ChemBase ID: 436295
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: n1c(=O)[nH]c(cc1C(=O)NC(c1nc(c[nH]1)C)CC)CC(C)C
• Canonical SMILES: CCC(c1[nH]cc(n1)C)NC(=O)c1cc(CC(C)C)[nH]c(=O)n1
• InChI: InChI=1S/C16H23N5O2/c1-5-12(14-17-8-10(4)18-14)20-15(22)13-7-11(6-9(2)3)19-16(23)21-13/h7-9,12H,5-6H2,1-4H3,(H,17,18)(H,20,22)(H,19,21,23)
• InChIKey: KSCQIZRSTHPEJS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-(2-methylpropyl)-2-oxo-1,2-dihydropyrimidine-4-carboxamide
• IUPAC Traditional name: N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-6-(2-methylpropyl)-2-oxo-1H-pyrimidine-4-carboxamide
• Synonyms: 6-isobutyl-N-[1-(4-methyl-1H-imidazol-2-yl)propyl]-2-oxo-1,2-dihydropyrimidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.627547
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7637473
• LogD (pH = 7.4): 1.3253431
• Log P: 1.3440055
• Molar Refractivity: 88.0656 cm^3
• Polarizability: 33.204773 Å^3
• Polar Surface Area: 99.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.56
• LOG S: -2.85
• Polar Surface Area: 103.53 Å^2
• Rotatable Bonds: 6