2-cyclopropyl-4-hydroxy-N-[2-(5-methylfuran-2-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 640668
• Molecular Formular: C15H17N3O3
• Molecular Mass: 287.31378
• Monoisotopic Mass: 287.12699142
• SMILES: n1c(c(C(=O)NCCc2oc(cc2)C)cnc1C1CC1)O
• Canonical SMILES: Cc1ccc(o1)CCNC(=O)c1cnc(nc1O)C1CC1
• InChI: InChI=1S/C15H17N3O3/c1-9-2-5-11(21-9)6-7-16-14(19)12-8-17-13(10-3-4-10)18-15(12)20/h2,5,8,10H,3-4,6-7H2,1H3,(H,16,19)(H,17,18,20)
• InChIKey: MKVOBKKBPFZIRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-4-hydroxy-N-[2-(5-methylfuran-2-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-cyclopropyl-4-hydroxy-N-[2-(5-methylfuran-2-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-cyclopropyl-4-hydroxy-N-[2-(5-methyl-2-furyl)ethyl]pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.898629
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.2911177
• LogD (pH = 7.4): 2.2909875
• Log P: 2.2911212
• Molar Refractivity: 78.034 cm^3
• Polarizability: 28.668364 Å^3
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.42
• LOG S: -2.51
• Polar Surface Area: 88.25 Å^2
• Rotatable Bonds: 5