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

• ChemBase ID: 336949
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: n1(nc(c(c1C)CC)C)CCNc1nc(ncc1C)N
• Canonical SMILES: CCc1c(C)nn(c1C)CCNc1nc(N)ncc1C
• InChI: InChI=1S/C14H22N6/c1-5-12-10(3)19-20(11(12)4)7-6-16-13-9(2)8-17-14(15)18-13/h8H,5-7H2,1-4H3,(H3,15,16,17,18)
• InChIKey: PWCMHKRIFSRSMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.64618
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7174973
• LogD (pH = 7.4): 1.7963027
• Log P: 1.9987551
• Molar Refractivity: 95.293 cm^3
• Polarizability: 29.717194 Å^3
• Polar Surface Area: 81.65 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: 2.98
• LOG S: -3.3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5