N2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine

• ChemBase ID: 709659
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: n1c(c(cnc1NCCc1c([nH]nc1C)C)C)N(C)C
• Canonical SMILES: CN(c1nc(NCCc2c(C)n[nH]c2C)ncc1C)C
• InChI: InChI=1S/C14H22N6/c1-9-8-16-14(17-13(9)20(4)5)15-7-6-12-10(2)18-19-11(12)3/h8H,6-7H2,1-5H3,(H,18,19)(H,15,16,17)
• InChIKey: JCPALUAGHNXRKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• IUPAC Traditional name: N2-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N4,N4,5-trimethylpyrimidine-2,4-diamine
• Synonyms: N~2~-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-N~4~,N~4~,5-trimethylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.10474
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8844272
• LogD (pH = 7.4): 1.9377483
• Log P: 2.0654721
• Molar Refractivity: 85.4416 cm^3
• Polarizability: 29.795738 Å^3
• Polar Surface Area: 69.73 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: 2.31
• LOG S: -3.17
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5