N2-benzyl-6-(pyrimidin-5-yl)-1,3,5-triazine-2,4-diamine

• ChemBase ID: 637264
• Molecular Formular: C14H13N7
• Molecular Mass: 279.29992
• Monoisotopic Mass: 279.12324345
• SMILES: n1c(nc(nc1NCc1ccccc1)N)c1cncnc1
• Canonical SMILES: Nc1nc(NCc2ccccc2)nc(n1)c1cncnc1
• InChI: InChI=1S/C14H13N7/c15-13-19-12(11-7-16-9-17-8-11)20-14(21-13)18-6-10-4-2-1-3-5-10/h1-5,7-9H,6H2,(H3,15,18,19,20,21)
• InChIKey: CMBVIYAQQGEPMZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-benzyl-6-(pyrimidin-5-yl)-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: N2-benzyl-6-(pyrimidin-5-yl)-1,3,5-triazine-2,4-diamine
• Synonyms: N-benzyl-6-pyrimidin-5-yl-1,3,5-triazine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.07833
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.7706178
• LogD (pH = 7.4): 1.8924388
• Log P: 1.8942397
• Molar Refractivity: 93.9958 cm^3
• Polarizability: 29.85524 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.97
• LOG S: -2.06
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 4