N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-ethylpyrimidin-2-amine

• ChemBase ID: 537171
• Molecular Formular: C14H21N5
• Molecular Mass: 259.35004
• Monoisotopic Mass: 259.1796957
• SMILES: n1c(cc([nH]1)CNc1ncc(cn1)CC)C(C)(C)C
• Canonical SMILES: CCc1cnc(nc1)NCc1[nH]nc(c1)C(C)(C)C
• InChI: InChI=1S/C14H21N5/c1-5-10-7-15-13(16-8-10)17-9-11-6-12(19-18-11)14(2,3)4/h6-8H,5,9H2,1-4H3,(H,18,19)(H,15,16,17)
• InChIKey: IIKPSEUSJZKIDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-ethylpyrimidin-2-amine
• IUPAC Traditional name: N-[(5-tert-butyl-2H-pyrazol-3-yl)methyl]-5-ethylpyrimidin-2-amine
• Synonyms: N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-5-ethylpyrimidin-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.186334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0364819
• LogD (pH = 7.4): 3.0388246
• Log P: 3.0388546
• Molar Refractivity: 78.9757 cm^3
• Polarizability: 28.808369 Å^3
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.77
• LOG S: -3.46
• Polar Surface Area: 66.49 Å^2
• Rotatable Bonds: 5