2-(phenylamino)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-5-carboxamide

• ChemBase ID: 493740
• Molecular Formular: C14H14N8O
• Molecular Mass: 310.31396
• Monoisotopic Mass: 310.12905711
• SMILES: c1(nnn[nH]1)C(NC(=O)c1cnc(nc1)Nc1ccccc1)C
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NC(c1nnn[nH]1)C
• InChI: InChI=1S/C14H14N8O/c1-9(12-19-21-22-20-12)17-13(23)10-7-15-14(16-8-10)18-11-5-3-2-4-6-11/h2-9H,1H3,(H,17,23)(H,15,16,18)(H,19,20,21,22)
• InChIKey: VTTDRXKKMKSNCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(phenylamino)-N-[1-(1H-1,2,3,4-tetrazol-5-yl)ethyl]pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-[1-(1H-tetrazol-5-yl)ethyl]-5-pyrimidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0460844
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.37473717
• LogD (pH = 7.4): -0.73918784
• Log P: 0.8649573
• Molar Refractivity: 85.8237 cm^3
• Polarizability: 30.513285 Å^3
• Polar Surface Area: 121.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.08
• LOG S: -2.71
• Polar Surface Area: 121.37 Å^2
• Rotatable Bonds: 5