N-benzyl-5-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)pyrimidin-2-amine

• ChemBase ID: 390304
• Molecular Formular: C17H20N6O
• Molecular Mass: 324.3803
• Monoisotopic Mass: 324.16985929
• SMILES: c1(nnc(o1)C)CN(Cc1cnc(nc1)NCc1ccccc1)C
• Canonical SMILES: CN(Cc1nnc(o1)C)Cc1cnc(nc1)NCc1ccccc1
• InChI: InChI=1S/C17H20N6O/c1-13-21-22-16(24-13)12-23(2)11-15-9-19-17(20-10-15)18-8-14-6-4-3-5-7-14/h3-7,9-10H,8,11-12H2,1-2H3,(H,18,19,20)
• InChIKey: LYGSSQXZBLPIHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)pyrimidin-2-amine
• IUPAC Traditional name: N-benzyl-5-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)pyrimidin-2-amine
• Synonyms: N-benzyl-5-({methyl[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]amino}methyl)pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.624553
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.3192331
• LogD (pH = 7.4): 0.7594759
• Log P: 0.7693135
• Molar Refractivity: 95.3233 cm^3
• Polarizability: 34.627422 Å^3
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.62
• LOG S: -1.94
• Polar Surface Area: 79.97 Å^2
• Rotatable Bonds: 7