4-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-2-amine

• ChemBase ID: 625969
• Molecular Formular: C17H19N7
• Molecular Mass: 321.37966
• Monoisotopic Mass: 321.17019364
• SMILES: n1n(cc(n1)c1ccccc1)C1CCN(c2nc(ncc2)N)CC1
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)n1nnc(c1)c1ccccc1
• InChI: InChI=1S/C17H19N7/c18-17-19-9-6-16(20-17)23-10-7-14(8-11-23)24-12-15(21-22-24)13-4-2-1-3-5-13/h1-6,9,12,14H,7-8,10-11H2,(H2,18,19,20)
• InChIKey: ZTLDKXRXTLBNQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-2-amine
• IUPAC Traditional name: 4-[4-(4-phenyl-1,2,3-triazol-1-yl)piperidin-1-yl]pyrimidin-2-amine
• Synonyms: 4-[4-(4-phenyl-1H-1,2,3-triazol-1-yl)-1-piperidinyl]-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.831198
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.175355
• LogD (pH = 7.4): 2.2435246
• Log P: 2.4920392
• Molar Refractivity: 105.6564 cm^3
• Polarizability: 35.691444 Å^3
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.02
• LOG S: -3.27
• Polar Surface Area: 85.75 Å^2
• Rotatable Bonds: 3