N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

• ChemBase ID: 397616
• Molecular Formular: C15H15N7O2
• Molecular Mass: 325.3253
• Monoisotopic Mass: 325.12872276
• SMILES: c1(nnn(c1)c1ccccc1)C(=O)NCCc1nc(cc(n1)O)N
• Canonical SMILES: Nc1nc(CCNC(=O)c2nnn(c2)c2ccccc2)nc(c1)O
• InChI: InChI=1S/C15H15N7O2/c16-12-8-14(23)19-13(18-12)6-7-17-15(24)11-9-22(21-20-11)10-4-2-1-3-5-10/h1-5,8-9H,6-7H2,(H,17,24)(H3,16,18,19,23)
• InChIKey: HYVSXUPDBBXKGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide
• IUPAC Traditional name: N-[2-(4-amino-6-hydroxypyrimidin-2-yl)ethyl]-1-phenyl-1,2,3-triazole-4-carboxamide
• Synonyms: N-[2-(4-amino-6-hydroxy-2-pyrimidinyl)ethyl]-1-phenyl-1H-1,2,3-triazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.498007
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): 1.5133048
• LogD (pH = 7.4): 1.5135934
• Log P: 1.5136298
• Molar Refractivity: 89.1751 cm^3
• Polarizability: 32.643295 Å^3
• Polar Surface Area: 131.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.19
• LOG S: -2.72
• Polar Surface Area: 131.84 Å^2
• Rotatable Bonds: 5