4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-ethylpyrimidin-2-yl]morpholine

• ChemBase ID: 848202
• Molecular Formular: C15H21N5O
• Molecular Mass: 287.36014
• Monoisotopic Mass: 287.17461032
• SMILES: c1(nc(c2c([nH]nc2C)C)cc(n1)CC)N1CCOCC1
• Canonical SMILES: CCc1nc(nc(c1)c1c(C)n[nH]c1C)N1CCOCC1
• InChI: InChI=1S/C15H21N5O/c1-4-12-9-13(14-10(2)18-19-11(14)3)17-15(16-12)20-5-7-21-8-6-20/h9H,4-8H2,1-3H3,(H,18,19)
• InChIKey: KCUVEFXSNDSRCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-ethylpyrimidin-2-yl]morpholine
• IUPAC Traditional name: 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-ethylpyrimidin-2-yl]morpholine
• Synonyms: 4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-ethylpyrimidin-2-yl]morpholine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.28498
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.1116145
• LogD (pH = 7.4): 2.118079
• Log P: 2.1181622
• Molar Refractivity: 83.5826 cm^3
• Polarizability: 31.898104 Å^3
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.65
• LOG S: -3.56
• Polar Surface Area: 66.93 Å^2
• Rotatable Bonds: 3