N-{2-[(4-methylpyridin-2-yl)amino]ethyl}furan-3-carboxamide

• ChemBase ID: 763404
• Molecular Formular: C13H15N3O2
• Molecular Mass: 245.2771
• Monoisotopic Mass: 245.11642674
• SMILES: c1(C(=O)NCCNc2nccc(c2)C)cocc1
• Canonical SMILES: Cc1ccnc(c1)NCCNC(=O)c1ccoc1
• InChI: InChI=1S/C13H15N3O2/c1-10-2-4-14-12(8-10)15-5-6-16-13(17)11-3-7-18-9-11/h2-4,7-9H,5-6H2,1H3,(H,14,15)(H,16,17)
• InChIKey: JHUTYQHPOZPNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}furan-3-carboxamide
• IUPAC Traditional name: N-{2-[(4-methylpyridin-2-yl)amino]ethyl}furan-3-carboxamide
• Synonyms: N-{2-[(4-methyl-2-pyridinyl)amino]ethyl}-3-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025927
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.0043507433
• LogD (pH = 7.4): 1.0585055
• Log P: 1.3525132
• Molar Refractivity: 70.0271 cm^3
• Polarizability: 25.33127 Å^3
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.7
• LOG S: -3.33
• Polar Surface Area: 67.16 Å^2
• Rotatable Bonds: 5