2-ethyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide

• ChemBase ID: 626040
• Molecular Formular: C17H20N4O3
• Molecular Mass: 328.3657
• Monoisotopic Mass: 328.15354052
• SMILES: N1(C(=O)c2occc2)CC(NC(=O)c2cnc(nc2)CC)CCC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)NC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C17H20N4O3/c1-2-15-18-9-12(10-19-15)16(22)20-13-5-3-7-21(11-13)17(23)14-6-4-8-24-14/h4,6,8-10,13H,2-3,5,7,11H2,1H3,(H,20,22)
• InChIKey: YAFGQFQWGMIGHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-ethyl-N-[1-(furan-2-carbonyl)piperidin-3-yl]pyrimidine-5-carboxamide
• Synonyms: 2-ethyl-N-[1-(2-furoyl)-3-piperidinyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.2920475
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7518935
• LogD (pH = 7.4): 0.7519054
• Log P: 0.75190604
• Molar Refractivity: 88.5116 cm^3
• Polarizability: 32.828403 Å^3
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.39
• LOG S: -1.93
• Polar Surface Area: 88.33 Å^2
• Rotatable Bonds: 4