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

• ChemBase ID: 435867
• Molecular Formular: C13H11N9
• Molecular Mass: 293.28674
• Monoisotopic Mass: 293.1137414
• SMILES: n12c(nc(cc1NCc1nnn[nH]1)c1ccncc1)ccn2
• Canonical SMILES: n1ccc(cc1)c1cc(NCc2nnn[nH]2)n2c(n1)ccn2
• InChI: InChI=1S/C13H11N9/c1-4-14-5-2-9(1)10-7-13(15-8-11-18-20-21-19-11)22-12(17-10)3-6-16-22/h1-7,15H,8H2,(H,18,19,20,21)
• InChIKey: WRSBPOSFUHVGKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1575193
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.1181463
• LogD (pH = 7.4): -1.5190072
• Log P: -0.29671004
• Molar Refractivity: 92.0282 cm^3
• Polarizability: 30.086643 Å^3
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.33
• LOG S: -2.37
• Polar Surface Area: 109.57 Å^2
• Rotatable Bonds: 4