N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide

• ChemBase ID: 823902
• Molecular Formular: C20H19N5O4
• Molecular Mass: 393.39596
• Monoisotopic Mass: 393.14370411
• SMILES: n1c(c(C(=O)NC2CCN(C(=O)c3occc3)CC2)cnc1c1ncccc1)O
• Canonical SMILES: O=C(c1cnc(nc1O)c1ccccn1)NC1CCN(CC1)C(=O)c1ccco1
• InChI: InChI=1S/C20H19N5O4/c26-18(14-12-22-17(24-19(14)27)15-4-1-2-8-21-15)23-13-6-9-25(10-7-13)20(28)16-5-3-11-29-16/h1-5,8,11-13H,6-7,9-10H2,(H,23,26)(H,22,24,27)
• InChIKey: UJCHOJAHGMORNN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• IUPAC Traditional name: N-[1-(furan-2-carbonyl)piperidin-4-yl]-4-hydroxy-2-(pyridin-2-yl)pyrimidine-5-carboxamide
• Synonyms: N-[1-(2-furoyl)piperidin-4-yl]-4-hydroxy-2-pyridin-2-ylpyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.622007
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.6940223
• LogD (pH = 7.4): 1.6938047
• Log P: 1.694058
• Molar Refractivity: 114.6577 cm^3
• Polarizability: 39.21844 Å^3
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 2
• Log P: 0.9
• LOG S: -2.84
• Polar Surface Area: 121.45 Å^2
• Rotatable Bonds: 4