2,3,5-trimethyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 409748
• Molecular Formular: C18H20N8
• Molecular Mass: 348.405
• Monoisotopic Mass: 348.18109268
• SMILES: n12c(c(c(n1)C)C)nc(cc2NCCc1nc(n[nH]1)c1cnccc1)C
• Canonical SMILES: Cc1cc(NCCc2[nH]nc(n2)c2cccnc2)n2c(n1)c(C)c(n2)C
• InChI: InChI=1S/C18H20N8/c1-11-9-16(26-18(21-11)12(2)13(3)25-26)20-8-6-15-22-17(24-23-15)14-5-4-7-19-10-14/h4-5,7,9-10,20H,6,8H2,1-3H3,(H,22,23,24)
• InChIKey: JZWGREIWBKZGQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3,5-trimethyl-N-{2-[3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 2,3,5-trimethyl-N-{2-[5-(pyridin-3-yl)-2H-1,2,4-triazol-3-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 2,3,5-trimethyl-N-{2-[3-(3-pyridinyl)-1H-1,2,4-triazol-5-yl]ethyl}pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.497519
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0392563
• LogD (pH = 7.4): 2.0430872
• Log P: 2.0465372
• Molar Refractivity: 122.1996 cm^3
• Polarizability: 37.313854 Å^3
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -3.85
• Polar Surface Area: 96.68 Å^2
• Rotatable Bonds: 5