1-[2-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol

• ChemBase ID: 679115
• Molecular Formular: C19H23N7O
• Molecular Mass: 365.43222
• Monoisotopic Mass: 365.19640839
• SMILES: n1c(NC(c2ccc(n3ncnc3)cc2)C)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)NC(c1ccc(cc1)n1cncn1)C
• InChI: InChI=1S/C19H23N7O/c1-14(15-2-4-16(5-3-15)26-13-20-12-22-26)23-19-21-9-6-18(24-19)25-10-7-17(27)8-11-25/h2-6,9,12-14,17,27H,7-8,10-11H2,1H3,(H,21,23,24)
• InChIKey: KNPZYKBONWDZMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[2-({1-[4-(1,2,4-triazol-1-yl)phenyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol
• Synonyms: 1-[2-({1-[4-(1H-1,2,4-triazol-1-yl)phenyl]ethyl}amino)pyrimidin-4-yl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.336328
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 0.5446322
• LogD (pH = 7.4): 1.6106462
• Log P: 1.7622076
• Molar Refractivity: 107.8957 cm^3
• Polarizability: 39.380116 Å^3
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.82
• LOG S: -3.42
• Polar Surface Area: 91.99 Å^2
• Rotatable Bonds: 5