4-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol

• ChemBase ID: 646626
• Molecular Formular: C17H26N4O2
• Molecular Mass: 318.41394
• Monoisotopic Mass: 318.20557609
• SMILES: c1(c(c(ncc1CO)C)O)CN(Cc1cc(n[nH]1)C(C)(C)C)C
• Canonical SMILES: OCc1cnc(c(c1CN(Cc1[nH]nc(c1)C(C)(C)C)C)O)C
• InChI: InChI=1S/C17H26N4O2/c1-11-16(23)14(12(10-22)7-18-11)9-21(5)8-13-6-15(20-19-13)17(2,3)4/h6-7,22-23H,8-10H2,1-5H3,(H,19,20)
• InChIKey: DJHMPXAMSFILLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• IUPAC Traditional name: 4-({[(5-tert-butyl-2H-pyrazol-3-yl)methyl](methyl)amino}methyl)-5-(hydroxymethyl)-2-methylpyridin-3-ol
• Synonyms: 4-{[[(3-tert-butyl-1H-pyrazol-5-yl)methyl](methyl)amino]methyl}-5-(hydroxymethyl)-2-methylpyridin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.22981
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.040648248
• LogD (pH = 7.4): 1.4118843
• Log P: 1.3885759
• Molar Refractivity: 92.3035 cm^3
• Polarizability: 34.98883 Å^3
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 1.5
• LOG S: -1.79
• Polar Surface Area: 85.27 Å^2
• Rotatable Bonds: 6