N4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethyl-N4-methylpyrimidine-2,4-diamine

• ChemBase ID: 794080
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: n1c(c(cnc1N)CC)N(CCc1c([nH]nc1C)C)C
• Canonical SMILES: CCc1cnc(nc1N(CCc1c(C)n[nH]c1C)C)N
• InChI: InChI=1S/C14H22N6/c1-5-11-8-16-14(15)17-13(11)20(4)7-6-12-9(2)18-19-10(12)3/h8H,5-7H2,1-4H3,(H,18,19)(H2,15,16,17)
• InChIKey: YYAZVXJNUGWNMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethyl-N4-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: N4-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethyl-N4-methylpyrimidine-2,4-diamine
• Synonyms: N~4~-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5-ethyl-N~4~-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.252262
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.973362
• LogD (pH = 7.4): 2.0470428
• Log P: 2.2083368
• Molar Refractivity: 84.5492 cm^3
• Polarizability: 29.7954 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.8
• LOG S: -3.3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 5