4-amino-1-(pent-3-yn-1-yl)-N-(prop-2-en-1-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide

• ChemBase ID: 127782
• Molecular Formular: C15H17N5O
• Molecular Mass: 283.32838
• Monoisotopic Mass: 283.14331019
• SMILES: CC#CCCn1c2ncc(c(c2cn1)N)C(=O)NCC=C
• Canonical SMILES: C=CCNC(=O)c1cnc2c(c1N)cnn2CCC#CC
• InChI: InChI=1S/C15H17N5O/c1-3-5-6-8-20-14-11(10-19-20)13(16)12(9-18-14)15(21)17-7-4-2/h4,9-10H,2,6-8H2,1H3,(H2,16,18)(H,17,21)
• InChIKey: ZPOHUNITDKKDQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(pent-3-yn-1-yl)-N-(prop-2-en-1-yl)-1H-pyrazolo[3,4-b]pyridine-5-carboxamide
• IUPAC Traditional name: 4-amino-1-(pent-3-yn-1-yl)-N-(prop-2-en-1-yl)pyrazolo[3,4-b]pyridine-5-carboxamide
• Synonyms: ICI-190,622

Database IDs

• CAS Number: 103586-12-5
• PubChem SID: 162222100
• PubChem CID: 128415
• Wikipedia Title: ICI-190,622

CALCULATED PROPERTIES

• Acid pKa: 14.858767
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3635054
• LogD (pH = 7.4): 1.5465248
• Log P: 1.549588
• Molar Refractivity: 94.759 cm^3
• Polarizability: 30.370083 Å^3
• Polar Surface Area: 85.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true