N-[(5-methoxy-1H-indol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide

• ChemBase ID: 780317
• Molecular Formular: C17H19N5O2
• Molecular Mass: 325.36506
• Monoisotopic Mass: 325.15387487
• SMILES: c12C(C(=O)NCc3[nH]c4c(c3)cc(cc4)OC)NCCc2[nH]cn1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)CNC(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C17H19N5O2/c1-24-12-2-3-13-10(7-12)6-11(22-13)8-19-17(23)16-15-14(4-5-18-16)20-9-21-15/h2-3,6-7,9,16,18,22H,4-5,8H2,1H3,(H,19,23)(H,20,21)
• InChIKey: KRJNOEAKYNZCDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-methoxy-1H-indol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• IUPAC Traditional name: N-[(5-methoxy-1H-indol-2-yl)methyl]-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carboxamide
• Synonyms: N-[(5-methoxy-1H-indol-2-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.804314
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -1.0166823
• LogD (pH = 7.4): 0.122481406
• Log P: 0.22240113
• Molar Refractivity: 89.7749 cm^3
• Polarizability: 35.581306 Å^3
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 4
• Log P: -0.75
• LOG S: -2.24
• Polar Surface Area: 94.83 Å^2
• Rotatable Bonds: 4