2-cyclopropyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

• ChemBase ID: 588948
• Molecular Formular: C17H17N3O3
• Molecular Mass: 311.33518
• Monoisotopic Mass: 311.12699142
• SMILES: c1(c(=O)[nH]c(nc1)C1CC1)C(=O)N[C@@H]1c2c(C[C@H]1O)cccc2
• Canonical SMILES: O[C@@H]1Cc2c([C@H]1NC(=O)c1cnc([nH]c1=O)C1CC1)cccc2
• InChI: InChI=1S/C17H17N3O3/c21-13-7-10-3-1-2-4-11(10)14(13)19-16(22)12-8-18-15(9-5-6-9)20-17(12)23/h1-4,8-9,13-14,21H,5-7H2,(H,19,22)(H,18,20,23)/t13-,14-/m1/s1
• InChIKey: LMRXYNSKDUJXBA-ZIAGYGMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-4-oxo-3H-pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-6-oxo-1,6-dihydropyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.94787
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.4683438
• LogD (pH = 7.4): 0.4577537
• Log P: 0.46848255
• Molar Refractivity: 83.097 cm^3
• Polarizability: 31.942688 Å^3
• Polar Surface Area: 90.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.49
• LOG S: -2.36
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 3