N-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide

• ChemBase ID: 754304
• Molecular Formular: C12H14N4O2
• Molecular Mass: 246.26516
• Monoisotopic Mass: 246.11167571
• SMILES: c12c([nH]cn1)CCN(C(=O)NCc1occc1)C2
• Canonical SMILES: O=C(N1CCc2c(C1)nc[nH]2)NCc1ccco1
• InChI: InChI=1S/C12H14N4O2/c17-12(13-6-9-2-1-5-18-9)16-4-3-10-11(7-16)15-8-14-10/h1-2,5,8H,3-4,6-7H2,(H,13,17)(H,14,15)
• InChIKey: UDIQZAZGPREADM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(furan-2-ylmethyl)-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• IUPAC Traditional name: N-(furan-2-ylmethyl)-1H,4H,6H,7H-imidazo[4,5-c]pyridine-5-carboxamide
• Synonyms: N-(2-furylmethyl)-1,4,6,7-tetrahydro-5H-imidazo[4,5-c]pyridine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.436395
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.020199
• LogD (pH = 7.4): -0.5060576
• Log P: -0.48942277
• Molar Refractivity: 65.1789 cm^3
• Polarizability: 24.47079 Å^3
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.08
• LOG S: -2.24
• Polar Surface Area: 74.16 Å^2
• Rotatable Bonds: 2