N-(furan-3-ylmethyl)-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide

• ChemBase ID: 496195
• Molecular Formular: C12H13N3O3
• Molecular Mass: 247.24992
• Monoisotopic Mass: 247.09569129
• SMILES: c1(C(=O)N(Cc2cocc2)C)c(nc(nc1)C)O
• Canonical SMILES: Cc1ncc(c(n1)O)C(=O)N(Cc1cocc1)C
• InChI: InChI=1S/C12H13N3O3/c1-8-13-5-10(11(16)14-8)12(17)15(2)6-9-3-4-18-7-9/h3-5,7H,6H2,1-2H3,(H,13,14,16)
• InChIKey: HUBPREDTBRLIJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-3-ylmethyl)-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-(furan-3-ylmethyl)-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide
• Synonyms: N-(3-furylmethyl)-4-hydroxy-N,2-dimethylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.939553
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7062976
• LogD (pH = 7.4): 1.7061812
• Log P: 1.7063031
• Molar Refractivity: 65.6389 cm^3
• Polarizability: 23.966585 Å^3
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.41
• LOG S: -1.96
• Polar Surface Area: 79.46 Å^2
• Rotatable Bonds: 3