N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide

• ChemBase ID: 484431
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: c1(C(=O)NC2CN(C(=O)c3occc3)CCC2)c(nc(nc1)C)C
• Canonical SMILES: Cc1ncc(c(n1)C)C(=O)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C17H20N4O3/c1-11-14(9-18-12(2)19-11)16(22)20-13-5-3-7-21(10-13)17(23)15-6-4-8-24-15/h4,6,8-9,13H,3,5,7,10H2,1-2H3,(H,20,22)
• InChIKey: NPWSSFURHBLWQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide
• Synonyms: N-[1-(2-furoyl)piperidin-3-yl]-2,4-dimethylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.701402
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.3034055
• LogD (pH = 7.4): 0.3036605
• Log P: 0.30366397
• Molar Refractivity: 88.4762 cm^3
• Polarizability: 32.754623 Å^3
• Polar Surface Area: 88.33 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: 0.32
• LOG S: -3.18
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 3