ethyl 2-{4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetate

• ChemBase ID: 421745
• Molecular Formular: C16H22N6O2
• Molecular Mass: 330.38488
• Monoisotopic Mass: 330.18042397
• SMILES: n1(ncc(c1)C)c1cc(N2CCN(CC(=O)OCC)CC2)ncn1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1ncnc(c1)n1ncc(c1)C
• InChI: InChI=1S/C16H22N6O2/c1-3-24-16(23)11-20-4-6-21(7-5-20)14-8-15(18-12-17-14)22-10-13(2)9-19-22/h8-10,12H,3-7,11H2,1-2H3
• InChIKey: WQZIHVQIRWDKAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetate
• IUPAC Traditional name: ethyl 2-{4-[6-(4-methylpyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetate
• Synonyms: ethyl {4-[6-(4-methyl-1H-pyrazol-1-yl)pyrimidin-4-yl]piperazin-1-yl}acetate

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.4724027
• LogD (pH = 7.4): 1.7689613
• Log P: 1.7737392
• Molar Refractivity: 92.8332 cm^3
• Polarizability: 34.173965 Å^3
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.71
• LOG S: -2.06
• Polar Surface Area: 76.38 Å^2
• Rotatable Bonds: 6