4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

• ChemBase ID: 763382
• Molecular Formular: C17H26N6
• Molecular Mass: 314.42854
• Monoisotopic Mass: 314.22189486
• SMILES: c1([nH]nc(c1)CN1CCC(c2nc(ncc2)N)CC1)C(C)(C)C
• Canonical SMILES: CC(c1[nH]nc(c1)CN1CCC(CC1)c1ccnc(n1)N)(C)C
• InChI: InChI=1S/C17H26N6/c1-17(2,3)15-10-13(21-22-15)11-23-8-5-12(6-9-23)14-4-7-19-16(18)20-14/h4,7,10,12H,5-6,8-9,11H2,1-3H3,(H,21,22)(H2,18,19,20)
• InChIKey: RTIVVVLKMRKCCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• IUPAC Traditional name: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}pyrimidin-2-amine
• Synonyms: 4-{1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]piperidin-4-yl}pyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.9144335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.39284512
• LogD (pH = 7.4): 1.8839928
• Log P: 2.092778
• Molar Refractivity: 94.0077 cm^3
• Polarizability: 35.131824 Å^3
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.19
• LOG S: -1.5
• Polar Surface Area: 83.72 Å^2
• Rotatable Bonds: 4