N1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}hexane-1,6-diamine

• ChemBase ID: 827585
• Molecular Formular: C13H22N6
• Molecular Mass: 262.35398
• Monoisotopic Mass: 262.19059473
• SMILES: n1n(c2c(c1C)c(ncn2)NCCCCCCN)C
• Canonical SMILES: NCCCCCCNc1ncnc2c1c(C)nn2C
• InChI: InChI=1S/C13H22N6/c1-10-11-12(15-8-6-4-3-5-7-14)16-9-17-13(11)19(2)18-10/h9H,3-8,14H2,1-2H3,(H,15,16,17)
• InChIKey: ZZCIQHDOWORNKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N1-{1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}hexane-1,6-diamine
• IUPAC Traditional name: N1-{1,3-dimethylpyrazolo[3,4-d]pyrimidin-4-yl}hexane-1,6-diamine
• Synonyms: (6-aminohexyl)(1,3-dimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.191978
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.1648595
• LogD (pH = 7.4): -1.9085045
• Log P: 0.7320172
• Molar Refractivity: 89.6666 cm^3
• Polarizability: 29.426493 Å^3
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.41
• LOG S: -1.31
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 7