3-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one

• ChemBase ID: 537367
• Molecular Formular: C17H19N7O
• Molecular Mass: 337.37906
• Monoisotopic Mass: 337.16510826
• SMILES: n1(c(n[nH]c1=O)C1CN(c2cc(ncn2)N)CCC1)c1ccccc1
• Canonical SMILES: Nc1ncnc(c1)N1CCCC(C1)c1n[nH]c(=O)n1c1ccccc1
• InChI: InChI=1S/C17H19N7O/c18-14-9-15(20-11-19-14)23-8-4-5-12(10-23)16-21-22-17(25)24(16)13-6-2-1-3-7-13/h1-3,6-7,9,11-12H,4-5,8,10H2,(H,22,25)(H2,18,19,20)
• InChIKey: NSWHKFIIFBQSBZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-4-phenyl-4,5-dihydro-1H-1,2,4-triazol-5-one
• IUPAC Traditional name: 5-[1-(6-aminopyrimidin-4-yl)piperidin-3-yl]-4-phenyl-2H-1,2,4-triazol-3-one
• Synonyms: 5-[1-(6-amino-4-pyrimidinyl)-3-piperidinyl]-4-phenyl-2,4-dihydro-3H-1,2,4-triazol-3-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.632435
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.75612766
• LogD (pH = 7.4): 2.0737143
• Log P: 2.2919083
• Molar Refractivity: 95.9024 cm^3
• Polarizability: 34.915703 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: 0.37
• LOG S: -1.98
• Polar Surface Area: 105.72 Å^2
• Rotatable Bonds: 3