N4-[(1-phenylcyclopentyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

• ChemBase ID: 556831
• Molecular Formular: C17H20N6
• Molecular Mass: 308.3809
• Monoisotopic Mass: 308.17494467
• SMILES: n1c2c(c(nc1N)NCC1(c3ccccc3)CCCC1)cn[nH]2
• Canonical SMILES: Nc1nc(NCC2(CCCC2)c2ccccc2)c2c(n1)[nH]nc2
• InChI: InChI=1S/C17H20N6/c18-16-21-14(13-10-20-23-15(13)22-16)19-11-17(8-4-5-9-17)12-6-2-1-3-7-12/h1-3,6-7,10H,4-5,8-9,11H2,(H4,18,19,20,21,22,23)
• InChIKey: DSRKKIGPAUJJTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N4-[(1-phenylcyclopentyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• IUPAC Traditional name: N4-[(1-phenylcyclopentyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine
• Synonyms: N~4~-[(1-phenylcyclopentyl)methyl]-1H-pyrazolo[3,4-d]pyrimidine-4,6-diamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.954639
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.8342001
• LogD (pH = 7.4): 2.8258116
• Log P: 2.8388746
• Molar Refractivity: 93.4808 cm^3
• Polarizability: 34.299614 Å^3
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 4.46
• LOG S: -5.26
• Polar Surface Area: 92.51 Å^2
• Rotatable Bonds: 4