N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide

• ChemBase ID: 390397
• Molecular Formular: C15H15N7O2
• Molecular Mass: 325.3253
• Monoisotopic Mass: 325.12872276
• SMILES: n1n(nnc1c1ccccc1)CC(=O)NCCc1cc(=O)[nH]cn1
• Canonical SMILES: O=C(Cn1nnc(n1)c1ccccc1)NCCc1nc[nH]c(=O)c1
• InChI: InChI=1S/C15H15N7O2/c23-13-8-12(17-10-18-13)6-7-16-14(24)9-22-20-15(19-21-22)11-4-2-1-3-5-11/h1-5,8,10H,6-7,9H2,(H,16,24)(H,17,18,23)
• InChIKey: ODOFLSVWHRGYMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(5-phenyl-2H-1,2,3,4-tetrazol-2-yl)acetamide
• IUPAC Traditional name: N-[2-(6-oxo-1H-pyrimidin-4-yl)ethyl]-2-(5-phenyl-1,2,3,4-tetrazol-2-yl)acetamide
• Synonyms: N-[2-(6-oxo-1,6-dihydropyrimidin-4-yl)ethyl]-2-(5-phenyl-2H-tetrazol-2-yl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.431182
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.5912544
• LogD (pH = 7.4): 0.58766145
• Log P: 0.59133726
• Molar Refractivity: 110.2658 cm^3
• Polarizability: 32.611416 Å^3
• Polar Surface Area: 114.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.56
• LOG S: -2.4
• Polar Surface Area: 118.45 Å^2
• Rotatable Bonds: 6