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

• ChemBase ID: 576211
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: n1(c(n[nH]c1=O)C1CN(c2nc(ncc2)N)CCC1)c1ccccc1
• Canonical SMILES: Nc1nccc(n1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C17H19N7O/c18-16-19-9-8-14(20-16)23-10-4-5-12(11-23)15-21-22-17(25)24(15)13-6-2-1-3-7-13/h1-3,6-9,12H,4-5,10-11H2,(H,22,25)(H2,18,19,20)
• InChIKey: IECSMDRFTZZZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.631891
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.0610573
• LogD (pH = 7.4): 2.1275253
• Log P: 2.376237
• Molar Refractivity: 95.5349 cm^3
• Polarizability: 34.919685 Å^3
• Polar Surface Area: 99.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -2.0
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 3