3-[1-(2-aminopyrimidin-4-yl)piperidin-4-yl]-4-benzyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 733345
• Molecular Formular: C18H21N7O
• Molecular Mass: 351.40564
• Monoisotopic Mass: 351.18075833
• SMILES: n1(c(n[nH]c1=O)C1CCN(c2nc(ncc2)N)CC1)Cc1ccccc1
• Canonical SMILES: Nc1nccc(n1)N1CCC(CC1)c1n[nH]c(=O)n1Cc1ccccc1
• InChI: InChI=1S/C18H21N7O/c19-17-20-9-6-15(21-17)24-10-7-14(8-11-24)16-22-23-18(26)25(16)12-13-4-2-1-3-5-13/h1-6,9,14H,7-8,10-12H2,(H,23,26)(H2,19,20,21)
• InChIKey: HWULFXZKYJYSHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.499405
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.96989626
• LogD (pH = 7.4): 2.037639
• Log P: 2.286844
• Molar Refractivity: 100.5239 cm^3
• Polarizability: 36.770073 Å^3
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -2.1
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 4