2,3-dimethyl-5-phenyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 616082
• Molecular Formular: C16H16N8
• Molecular Mass: 320.35184
• Monoisotopic Mass: 320.14979255
• SMILES: c12n(nc(c2C)C)c(cc(n1)c1ccccc1)NCc1nnn[nH]1
• Canonical SMILES: Cc1nn2c(c1C)nc(cc2NCc1[nH]nnn1)c1ccccc1
• InChI: InChI=1S/C16H16N8/c1-10-11(2)21-24-15(17-9-14-19-22-23-20-14)8-13(18-16(10)24)12-6-4-3-5-7-12/h3-8,17H,9H2,1-2H3,(H,19,20,22,23)
• InChIKey: RGZNXMYHZYJXKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethyl-5-phenyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 2,3-dimethyl-5-phenyl-N-(1H-1,2,3,4-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 2,3-dimethyl-5-phenyl-N-(1H-tetrazol-5-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.115623
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.7457167
• LogD (pH = 7.4): 0.34347722
• Log P: 1.8407146
• Molar Refractivity: 103.8178 cm^3
• Polarizability: 34.4906 Å^3
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.98
• LOG S: -3.23
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 4