5-ethyl-N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine

• ChemBase ID: 864525
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: n1c(c(cnc1N)CC)NCCNc1ncccc1C
• Canonical SMILES: CCc1cnc(nc1NCCNc1ncccc1C)N
• InChI: InChI=1S/C14H20N6/c1-3-11-9-19-14(15)20-13(11)18-8-7-17-12-10(2)5-4-6-16-12/h4-6,9H,3,7-8H2,1-2H3,(H,16,17)(H3,15,18,19,20)
• InChIKey: UBSADONHGYYOMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: 5-ethyl-N4-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine
• Synonyms: 5-ethyl-N~4~-{2-[(3-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.584473
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.42639288
• LogD (pH = 7.4): 1.7318314
• Log P: 2.0895267
• Molar Refractivity: 84.9988 cm^3
• Polarizability: 29.70407 Å^3
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 2.77
• LOG S: -2.75
• Polar Surface Area: 88.75 Å^2
• Rotatable Bonds: 6