5-hydroxy-N-{2-[(5-hydroxypyridin-3-yl)formamido]propyl}pyridine-3-carboxamide

• ChemBase ID: 181411
• Molecular Formular: C15H16N4O4
• Molecular Mass: 316.31194
• Monoisotopic Mass: 316.11715501
• SMILES: C(=O)(c1cc(cnc1)O)NC(CNC(=O)c1cc(cnc1)O)C
• Canonical SMILES: CC(NC(=O)c1cncc(c1)O)CNC(=O)c1cncc(c1)O
• InChI: InChI=1S/C15H16N4O4/c1-9(19-15(23)11-3-13(21)8-17-6-11)4-18-14(22)10-2-12(20)7-16-5-10/h2-3,5-9,20-21H,4H2,1H3,(H,18,22)(H,19,23)
• InChIKey: LMMZHPWDSHTAMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-N-{2-[(5-hydroxypyridin-3-yl)formamido]propyl}pyridine-3-carboxamide
• IUPAC Traditional name: 5-hydroxy-N-{2-[(5-hydroxypyridin-3-yl)formamido]propyl}pyridine-3-carboxamide

Database IDs

• PubChem SID: 164237321
• PubChem CID: 652894

CALCULATED PROPERTIES

• Acid pKa: 7.6949935
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.71803004
• LogD (pH = 7.4): -0.89435565
• Log P: -0.7023011
• Molar Refractivity: 82.164 cm^3
• Polarizability: 30.631826 Å^3
• Polar Surface Area: 124.44 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds