6-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

• ChemBase ID: 396756
• Molecular Formular: C19H20N6O2
• Molecular Mass: 364.4011
• Monoisotopic Mass: 364.16477391
• SMILES: N1(c2ncc(C(=O)N)cc2)CCN(Cc2cnc(nc2)c2occc2)CC1
• Canonical SMILES: NC(=O)c1ccc(nc1)N1CCN(CC1)Cc1cnc(nc1)c1ccco1
• InChI: InChI=1S/C19H20N6O2/c20-18(26)15-3-4-17(21-12-15)25-7-5-24(6-8-25)13-14-10-22-19(23-11-14)16-2-1-9-27-16/h1-4,9-12H,5-8,13H2,(H2,20,26)
• InChIKey: QOHADZACGJAHMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-(4-{[2-(furan-2-yl)pyrimidin-5-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
• Synonyms: 6-(4-{[2-(2-furyl)pyrimidin-5-yl]methyl}piperazin-1-yl)nicotinamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 0.55
• LOG S: -2.32
• Polar Surface Area: 101.38 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 14.15203
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.017333591
• LogD (pH = 7.4): 1.274093
• Log P: 1.3795259
• Molar Refractivity: 112.8506 cm^3
• Polarizability: 38.375195 Å^3
• Polar Surface Area: 101.38 Å^2
• Rotatable Bonds: 5