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

• ChemBase ID: 563663
• Molecular Formular: C15H22N6O
• Molecular Mass: 302.37478
• Monoisotopic Mass: 302.18550935
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)C1NCCc2c1nc[nH]2)Cc1nccn1C
• InChI: InChI=1S/C15H22N6O/c1-3-7-21(9-12-16-6-8-20(12)2)15(22)14-13-11(4-5-17-14)18-10-19-13/h6,8,10,14,17H,3-5,7,9H2,1-2H3,(H,18,19)
• InChIKey: SQOUENOZBVVIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888794
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -2.1739619
• LogD (pH = 7.4): -0.48072037
• Log P: -0.35731182
• Molar Refractivity: 83.6955 cm^3
• Polarizability: 31.982134 Å^3
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.07
• LOG S: -1.8
• Polar Surface Area: 78.84 Å^2
• Rotatable Bonds: 5