N4-ethyl-N2-methyl-N2-[(trimethyl-1H-pyrazol-4-yl)methyl]pyrimidine-2,4-diamine

• ChemBase ID: 789224
• Molecular Formular: C14H22N6
• Molecular Mass: 274.36468
• Monoisotopic Mass: 274.19059473
• SMILES: c1(c(n(nc1C)C)C)CN(c1nc(ccn1)NCC)C
• Canonical SMILES: CCNc1ccnc(n1)N(Cc1c(C)nn(c1C)C)C
• InChI: InChI=1S/C14H22N6/c1-6-15-13-7-8-16-14(17-13)19(4)9-12-10(2)18-20(5)11(12)3/h7-8H,6,9H2,1-5H3,(H,15,16,17)
• InChIKey: UKMHUIUCIYSEPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.52943027
• LogD (pH = 7.4): 1.5957047
• Log P: 1.7438736
• Molar Refractivity: 95.61 cm^3
• Polarizability: 29.865889 Å^3
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.25
• LOG S: -3.13
• Polar Surface Area: 58.87 Å^2
• Rotatable Bonds: 5