6-amino-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide

• ChemBase ID: 780077
• Molecular Formular: C16H22N6O
• Molecular Mass: 314.38548
• Monoisotopic Mass: 314.18550935
• SMILES: c1(n(ccn1)C)CN1CC(CNC(=O)c2cnc(cc2)N)CC1
• Canonical SMILES: Nc1ccc(cn1)C(=O)NCC1CCN(C1)Cc1nccn1C
• InChI: InChI=1S/C16H22N6O/c1-21-7-5-18-15(21)11-22-6-4-12(10-22)8-20-16(23)13-2-3-14(17)19-9-13/h2-3,5,7,9,12H,4,6,8,10-11H2,1H3,(H2,17,19)(H,20,23)
• InChIKey: HHIMGXDBCWELJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• IUPAC Traditional name: 6-amino-N-({1-[(1-methylimidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)pyridine-3-carboxamide
• Synonyms: 6-amino-N-({1-[(1-methyl-1H-imidazol-2-yl)methyl]pyrrolidin-3-yl}methyl)nicotinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.664805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.3125489
• LogD (pH = 7.4): -0.68700856
• Log P: -0.41733813
• Molar Refractivity: 90.2505 cm^3
• Polarizability: 33.42884 Å^3
• Polar Surface Area: 89.07 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: 0.51
• LOG S: -1.93
• Polar Surface Area: 89.07 Å^2
• Rotatable Bonds: 5