2-ethyl-6-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrimidin-4-amine

• ChemBase ID: 783279
• Molecular Formular: C14H21N5
• Molecular Mass: 259.35004
• Monoisotopic Mass: 259.1796957
• SMILES: c1(nc(nc(c1)C)CC)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CCc1nc(NC(Cc2[nH]nc(c2)C)C)cc(n1)C
• InChI: InChI=1S/C14H21N5/c1-5-13-15-10(3)8-14(17-13)16-9(2)6-12-7-11(4)18-19-12/h7-9H,5-6H2,1-4H3,(H,18,19)(H,15,16,17)
• InChIKey: GBAPFTWGCKKCSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-6-methyl-N-[1-(3-methyl-1H-pyrazol-5-yl)propan-2-yl]pyrimidin-4-amine
• IUPAC Traditional name: 2-ethyl-6-methyl-N-[1-(5-methyl-2H-pyrazol-3-yl)propan-2-yl]pyrimidin-4-amine
• Synonyms: 2-ethyl-6-methyl-N-[1-methyl-2-(3-methyl-1H-pyrazol-5-yl)ethyl]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.187128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7669826
• LogD (pH = 7.4): 2.0539691
• Log P: 2.1802945
• Molar Refractivity: 79.1256 cm^3
• Polarizability: 28.651718 Å^3
• Polar Surface Area: 66.49 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: 2.57
• LOG S: -3.29
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5