5-({methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine

• ChemBase ID: 396108
• Molecular Formular: C15H17N7
• Molecular Mass: 295.34238
• Monoisotopic Mass: 295.15454358
• SMILES: n1n(cc(n1)CN(Cc1cnc(nc1)N)C)c1ccccc1
• Canonical SMILES: CN(Cc1cnc(nc1)N)Cc1nnn(c1)c1ccccc1
• InChI: InChI=1S/C15H17N7/c1-21(9-12-7-17-15(16)18-8-12)10-13-11-22(20-19-13)14-5-3-2-4-6-14/h2-8,11H,9-10H2,1H3,(H2,16,17,18)
• InChIKey: JQWGMJGIBMEFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-({methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine
• IUPAC Traditional name: 5-({methyl[(1-phenyl-1,2,3-triazol-4-yl)methyl]amino}methyl)pyrimidin-2-amine
• Synonyms: 5-({methyl[(1-phenyl-1H-1,2,3-triazol-4-yl)methyl]amino}methyl)-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.580513
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.82017994
• LogD (pH = 7.4): 1.3389348
• Log P: 1.35188
• Molar Refractivity: 86.7205 cm^3
• Polarizability: 32.515472 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.99
• LOG S: -1.19
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 5