N-(cyclopropylmethyl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-amine

• ChemBase ID: 267874
• Molecular Formular: C13H18N4
• Molecular Mass: 230.30882
• Monoisotopic Mass: 230.1531466
• SMILES: n1(c2c(cn1)cc(NCC1CC1)cn2)C(C)C
• Canonical SMILES: CC(n1ncc2c1ncc(c2)NCC1CC1)C
• InChI: InChI=1S/C13H18N4/c1-9(2)17-13-11(7-16-17)5-12(8-15-13)14-6-10-3-4-10/h5,7-10,14H,3-4,6H2,1-2H3
• InChIKey: XKQLZDTXHWVVMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-amine
• IUPAC Traditional name: N-(cyclopropylmethyl)-1-isopropylpyrazolo[3,4-b]pyridin-5-amine
• Synonyms: N-(cyclopropylmethyl)-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridin-5-amine

Database IDs

• MDL Number: MFCD12109198
• PubChem SID: 164323784
• PubChem CID: 43654933

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5964974
• LogD (pH = 7.4): 1.5965116
• Log P: 1.5965117
• Molar Refractivity: 80.388 cm^3
• Polarizability: 26.300194 Å^3
• Polar Surface Area: 42.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.834

Product Information

• Purity: 95%