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

• ChemBase ID: 845105
• Molecular Formular: C14H21N5
• Molecular Mass: 259.35004
• Monoisotopic Mass: 259.1796957
• SMILES: c1(nc(ncc1CC)C)NC(Cc1[nH]nc(c1)C)C
• Canonical SMILES: CCc1cnc(nc1NC(Cc1[nH]nc(c1)C)C)C
• InChI: InChI=1S/C14H21N5/c1-5-12-8-15-11(4)17-14(12)16-9(2)6-13-7-10(3)18-19-13/h7-9H,5-6H2,1-4H3,(H,18,19)(H,15,16,17)
• InChIKey: OLESLJUQQZKSPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.187127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5183426
• LogD (pH = 7.4): 2.2263086
• Log P: 2.2506428
• Molar Refractivity: 79.5494 cm^3
• Polarizability: 28.65298 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