3-({[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amino}methyl)-N-(pyrazin-2-yl)benzamide

• ChemBase ID: 714669
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: c1(n(ccn1)C)CN(Cc1cc(C(=O)Nc2nccnc2)ccc1)C(C)C
• Canonical SMILES: CC(N(Cc1nccn1C)Cc1cccc(c1)C(=O)Nc1nccnc1)C
• InChI: InChI=1S/C20H24N6O/c1-15(2)26(14-19-23-9-10-25(19)3)13-16-5-4-6-17(11-16)20(27)24-18-12-21-7-8-22-18/h4-12,15H,13-14H2,1-3H3,(H,22,24,27)
• InChIKey: CKCOIPWPPCPNLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({[(1-methyl-1H-imidazol-2-yl)methyl](propan-2-yl)amino}methyl)-N-(pyrazin-2-yl)benzamide
• IUPAC Traditional name: 3-({isopropyl[(1-methylimidazol-2-yl)methyl]amino}methyl)-N-(pyrazin-2-yl)benzamide
• Synonyms: 3-({isopropyl[(1-methyl-1H-imidazol-2-yl)methyl]amino}methyl)-N-pyrazin-2-ylbenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.534285
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64234126
• LogD (pH = 7.4): 1.7478604
• Log P: 1.8418686
• Molar Refractivity: 107.0924 cm^3
• Polarizability: 40.043976 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.6
• LOG S: -3.22
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 7