3-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 438875
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(c(cn2)C)N)CCC1)c1ccccc1
• Canonical SMILES: Cc1cnc(nc1N)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C18H21N7O/c1-12-10-20-17(21-15(12)19)24-9-5-6-13(11-24)16-22-23-18(26)25(16)14-7-3-2-4-8-14/h2-4,7-8,10,13H,5-6,9,11H2,1H3,(H,23,26)(H2,19,20,21)
• InChIKey: PPAKTIHBENJRBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-[1-(4-amino-5-methylpyrimidin-2-yl)piperidin-3-yl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 2
• Log P: 1.91
• LOG S: -3.39

JChem

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 9.255921
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.7222193
• LogD (pH = 7.4): 2.7615993
• Log P: 2.8896582
• Molar Refractivity: 100.5761 cm^3
• Polarizability: 36.680862 Å^3
• Polar Surface Area: 99.74 Å^2