2-(phenylamino)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide

• ChemBase ID: 589231
• Molecular Formular: C13H12N8O
• Molecular Mass: 296.28738
• Monoisotopic Mass: 296.11340704
• SMILES: n1nc([nH]n1)CNC(=O)c1cnc(nc1)Nc1ccccc1
• Canonical SMILES: O=C(c1cnc(nc1)Nc1ccccc1)NCc1nnn[nH]1
• InChI: InChI=1S/C13H12N8O/c22-12(14-8-11-18-20-21-19-11)9-6-15-13(16-7-9)17-10-4-2-1-3-5-10/h1-7H,8H2,(H,14,22)(H,15,16,17)(H,18,19,20,21)
• InChIKey: ARJIDWVTTATDTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(phenylamino)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide
• IUPAC Traditional name: 2-(phenylamino)-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide
• Synonyms: 2-anilino-N-(1H-tetrazol-5-ylmethyl)pyrimidine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1130824
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.9051966
• LogD (pH = 7.4): -1.3066977
• Log P: 0.296193
• Molar Refractivity: 81.3298 cm^3
• Polarizability: 28.684635 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: -0.42
• LOG S: -2.31
• Polar Surface Area: 121.37 Å^2
• Rotatable Bonds: 5