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

• ChemBase ID: 534016
• Molecular Formular: C15H24N6
• Molecular Mass: 288.39126
• Monoisotopic Mass: 288.2062448
• SMILES: c1(c(n(nc1C)CC)C)CNc1nc(nc(c1C)CC)N
• Canonical SMILES: CCn1nc(c(c1C)CNc1nc(N)nc(c1C)CC)C
• InChI: InChI=1S/C15H24N6/c1-6-13-9(3)14(19-15(16)18-13)17-8-12-10(4)20-21(7-2)11(12)5/h6-8H2,1-5H3,(H3,16,17,18,19)
• InChIKey: SSYPQPNBVYUBDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethyl-N4-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylpyrimidine-2,4-diamine
• IUPAC Traditional name: 6-ethyl-N4-[(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl]-5-methylpyrimidine-2,4-diamine
• Synonyms: 6-ethyl-N~4~-[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-5-methylpyrimidine-2,4-diamine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.04
• LOG S: -3.61
• Polar Surface Area: 81.65 Å^2

JChem

• Lipinski's Rule of Five: true
• Acid pKa: 17.800705
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.399038
• LogD (pH = 7.4): 1.6862719
• Log P: 2.1522312
• Molar Refractivity: 100.1414 cm^3
• Polarizability: 31.552011 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 5