4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(4,6-dimethylpyridin-2-yl)benzamide

• ChemBase ID: 519539
• Molecular Formular: C21H24N6O
• Molecular Mass: 376.45486
• Monoisotopic Mass: 376.20115942
• SMILES: N(c1nc(cc(c1)C)C)C(=O)c1ccc(CN(Cc2cnc(nc2)N)C)cc1
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1ccc(cc1)C(=O)Nc1cc(C)cc(n1)C
• InChI: InChI=1S/C21H24N6O/c1-14-8-15(2)25-19(9-14)26-20(28)18-6-4-16(5-7-18)12-27(3)13-17-10-23-21(22)24-11-17/h4-11H,12-13H2,1-3H3,(H2,22,23,24)(H,25,26,28)
• InChIKey: SKZNHDJNFVUYNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(4,6-dimethylpyridin-2-yl)benzamide
• IUPAC Traditional name: 4-({[(2-aminopyrimidin-5-yl)methyl](methyl)amino}methyl)-N-(4,6-dimethylpyridin-2-yl)benzamide
• Synonyms: 4-{[[(2-aminopyrimidin-5-yl)methyl](methyl)amino]methyl}-N-(4,6-dimethylpyridin-2-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.153967
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.68870234
• LogD (pH = 7.4): 2.3377347
• Log P: 2.678927
• Molar Refractivity: 113.8468 cm^3
• Polarizability: 41.55692 Å^3
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.12
• LOG S: -3.75
• Polar Surface Area: 97.03 Å^2
• Rotatable Bonds: 6