4-[4-(4-ethyl-1H-pyrazol-5-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase ID: 450761
• Molecular Formular: C14H20N6
• Molecular Mass: 272.3488
• Monoisotopic Mass: 272.17494467
• SMILES: n1c(N2CCC(c3c(cn[nH]3)CC)CC2)ccnc1N
• Canonical SMILES: CCc1cn[nH]c1C1CCN(CC1)c1ccnc(n1)N
• InChI: InChI=1S/C14H20N6/c1-2-10-9-17-19-13(10)11-4-7-20(8-5-11)12-3-6-16-14(15)18-12/h3,6,9,11H,2,4-5,7-8H2,1H3,(H,17,19)(H2,15,16,18)
• InChIKey: BURNCOKBFIPELJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.479832
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6602392
• LogD (pH = 7.4): 1.7286117
• Log P: 1.9775076
• Molar Refractivity: 82.1805 cm^3
• Polarizability: 29.226381 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: 1.91
• LOG S: -2.82
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 3