6-cyclopentyl-N-(1,4-dioxan-2-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 602811
• Molecular Formular: C16H23N5O2
• Molecular Mass: 317.38612
• Monoisotopic Mass: 317.185175
• SMILES: c12nc(nc(c1cnn2C)NCC1OCCOC1)C1CCCC1
• Canonical SMILES: Cn1ncc2c1nc(nc2NCC1COCCO1)C1CCCC1
• InChI: InChI=1S/C16H23N5O2/c1-21-16-13(9-18-21)15(17-8-12-10-22-6-7-23-12)19-14(20-16)11-4-2-3-5-11/h9,11-12H,2-8,10H2,1H3,(H,17,19,20)
• InChIKey: XGONDLPLZJYQSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-cyclopentyl-N-(1,4-dioxan-2-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• IUPAC Traditional name: 6-cyclopentyl-N-(1,4-dioxan-2-ylmethyl)-1-methylpyrazolo[3,4-d]pyrimidin-4-amine
• Synonyms: 6-cyclopentyl-N-(1,4-dioxan-2-ylmethyl)-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.588158
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.7342448
• LogD (pH = 7.4): 1.7343622
• Log P: 1.7343638
• Molar Refractivity: 99.4271 cm^3
• Polarizability: 33.37506 Å^3
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.23
• LOG S: -2.56
• Polar Surface Area: 74.09 Å^2
• Rotatable Bonds: 4