6-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-4-amine

• ChemBase ID: 576555
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: c1(N2CCC(c3c(cn[nH]3)CC)CC2)cc(ncn1)N
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1ncnc(c1)N
• InChI: InChI=1S/C14H20N6/c1-2-10-8-18-19-14(10)11-3-5-20(6-4-11)13-7-12(15)16-9-17-13/h7-9,11H,2-6H2,1H3,(H,18,19)(H2,15,16,17)
• InChIKey: OZKIGHIRGICFLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.499607
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3532113
• LogD (pH = 7.4): 1.6754913
• Log P: 1.893179
• Molar Refractivity: 82.548 cm^3
• Polarizability: 29.222359 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.88
• LOG S: -2.79
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3