2-[4-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-6-methylpyrimidin-2-yl]phenol

• ChemBase ID: 610420
• Molecular Formular: C20H25N7O
• Molecular Mass: 379.4588
• Monoisotopic Mass: 379.21205846
• SMILES: c1(nc(N2CCC(Cn3nnc(c3)CN)CC2)cc(n1)C)c1c(O)cccc1
• Canonical SMILES: NCc1nnn(c1)CC1CCN(CC1)c1cc(C)nc(n1)c1ccccc1O
• InChI: InChI=1S/C20H25N7O/c1-14-10-19(23-20(22-14)17-4-2-3-5-18(17)28)26-8-6-15(7-9-26)12-27-13-16(11-21)24-25-27/h2-5,10,13,15,28H,6-9,11-12,21H2,1H3
• InChIKey: WYMFRAQIYUGGAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-6-methylpyrimidin-2-yl]phenol
• IUPAC Traditional name: 2-[4-(4-{[4-(aminomethyl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-6-methylpyrimidin-2-yl]phenol
• Synonyms: 2-[4-(4-{[4-(aminomethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)-6-methylpyrimidin-2-yl]phenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.2966437
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -0.25628912
• LogD (pH = 7.4): 1.433604
• Log P: 1.4902022
• Molar Refractivity: 130.9985 cm^3
• Polarizability: 41.450188 Å^3
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.19
• LOG S: -1.4
• Polar Surface Area: 105.98 Å^2
• Rotatable Bonds: 8