2-({1-amino-7-methyl-3H,6H,7H,8H,9H-pyrazolo[3,4-c]2,7-naphthyridin-5-yl}amino)ethan-1-ol

• ChemBase ID: 181611
• Molecular Formular: C12H18N6O
• Molecular Mass: 262.31092
• Monoisotopic Mass: 262.15420923
• SMILES: c12c(c3c(c(n1)NCCO)CN(CC3)C)c(n[nH]2)N
• Canonical SMILES: OCCNc1nc2[nH]nc(c2c2c1CN(C)CC2)N
• InChI: InChI=1S/C12H18N6O/c1-18-4-2-7-8(6-18)11(14-3-5-19)15-12-9(7)10(13)16-17-12/h19H,2-6H2,1H3,(H4,13,14,15,16,17)
• InChIKey: SNXKKJVCTIBBDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-({1-amino-7-methyl-3H,6H,7H,8H,9H-pyrazolo[3,4-c]2,7-naphthyridin-5-yl}amino)ethan-1-ol
• IUPAC Traditional name: 2-({1-amino-7-methyl-3H,6H,8H,9H-pyrazolo[3,4-c]2,7-naphthyridin-5-yl}amino)ethanol

Database IDs

• PubChem SID: 164237521
• PubChem CID: 1761742

CALCULATED PROPERTIES

• Acid pKa: 14.269004
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.2700454
• LogD (pH = 7.4): -0.4611463
• Log P: -0.42995217
• Molar Refractivity: 77.5346 cm^3
• Polarizability: 27.742474 Å^3
• Polar Surface Area: 103.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds