N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine

• ChemBase ID: 343716
• Molecular Formular: C19H30N6
• Molecular Mass: 342.4817
• Monoisotopic Mass: 342.25319499
• SMILES: c1(nc(nc(c1)C1CNCCC1)C)N(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: Cc1nc(cc(n1)C1CCCNC1)N(Cc1[nH]nc(c1)C(C)(C)C)C
• InChI: InChI=1S/C19H30N6/c1-13-21-16(14-7-6-8-20-11-14)10-18(22-13)25(5)12-15-9-17(24-23-15)19(2,3)4/h9-10,14,20H,6-8,11-12H2,1-5H3,(H,23,24)
• InChIKey: GZBAZVLYUUYTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-N,2-dimethyl-6-(piperidin-3-yl)pyrimidin-4-amine
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-N,2-dimethyl-6-piperidin-3-ylpyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Log P: 3.631281
• Molar Refractivity: 103.4293 cm^3
• Polarizability: 38.732307 Å^3
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.414503
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.20626307
• LogD (pH = 7.4): 1.3643332

供应商提供(Chembridge)

• Log P: 2.87
• LOG S: -3.14
• Polar Surface Area: 69.73 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 2