N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-hydroxypyridine-2-carboxamide

• ChemBase ID: 866269
• Molecular Formular: C14H16N4O2
• Molecular Mass: 272.30244
• Monoisotopic Mass: 272.12732577
• SMILES: c1(C(=O)NCc2c(nccc2)N(C)C)ncccc1O
• Canonical SMILES: O=C(c1ncccc1O)NCc1cccnc1N(C)C
• InChI: InChI=1S/C14H16N4O2/c1-18(2)13-10(5-3-8-16-13)9-17-14(20)12-11(19)6-4-7-15-12/h3-8,19H,9H2,1-2H3,(H,17,20)
• InChIKey: MWEAAJSALGZLNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-hydroxypyridine-2-carboxamide
• IUPAC Traditional name: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-hydroxypyridine-2-carboxamide
• Synonyms: N-{[2-(dimethylamino)pyridin-3-yl]methyl}-3-hydroxypyridine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.59076
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0166541
• LogD (pH = 7.4): 1.4948816
• Log P: 1.5742724
• Molar Refractivity: 76.6829 cm^3
• Polarizability: 28.24966 Å^3
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.05
• LOG S: -2.94
• Polar Surface Area: 78.35 Å^2
• Rotatable Bonds: 4