N4-methyl-N2-{2-[(4-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine

• ChemBase ID: 419457
• Molecular Formular: C13H18N6
• Molecular Mass: 258.32222
• Monoisotopic Mass: 258.15929461
• SMILES: n1c(nccc1NC)NCCNc1nccc(c1)C
• Canonical SMILES: CNc1ccnc(n1)NCCNc1nccc(c1)C
• InChI: InChI=1S/C13H18N6/c1-10-3-5-15-12(9-10)16-7-8-18-13-17-6-4-11(14-2)19-13/h3-6,9H,7-8H2,1-2H3,(H,15,16)(H2,14,17,18,19)
• InChIKey: RQFCQKNQEYGMJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-methyl-N2-{2-[(4-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine
• IUPAC Traditional name: N4-methyl-N2-{2-[(4-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine
• Synonyms: N~4~-methyl-N~2~-{2-[(4-methylpyridin-2-yl)amino]ethyl}pyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.454659
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2207934
• LogD (pH = 7.4): 0.9163082
• Log P: 1.4332408
• Molar Refractivity: 80.85 cm^3
• Polarizability: 27.93922 Å^3
• Polar Surface Area: 74.76 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: -3.45
• Polar Surface Area: 74.76 Å^2
• Rotatable Bonds: 6