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

• ChemBase ID: 729264
• Molecular Formular: C20H25N7
• Molecular Mass: 363.4594
• Monoisotopic Mass: 363.21714384
• SMILES: n1c(N2CC(Cn3nnc(c3)Cc3ccccc3)CCC2)cc(nc1N)C
• Canonical SMILES: Cc1cc(nc(n1)N)N1CCCC(C1)Cn1nnc(c1)Cc1ccccc1
• InChI: InChI=1S/C20H25N7/c1-15-10-19(23-20(21)22-15)26-9-5-8-17(12-26)13-27-14-18(24-25-27)11-16-6-3-2-4-7-16/h2-4,6-7,10,14,17H,5,8-9,11-13H2,1H3,(H2,21,22,23)
• InChIKey: KZCUHRWJNINCPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.022308
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.2160643
• LogD (pH = 7.4): 2.3520882
• Log P: 3.0582013
• Molar Refractivity: 119.5163 cm^3
• Polarizability: 39.700306 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.31
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 5