2-{3-[({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}ethan-1-ol

• ChemBase ID: 395265
• Molecular Formular: C16H26N6O
• Molecular Mass: 318.41724
• Monoisotopic Mass: 318.21680948
• SMILES: c12c(c(nc(n2)C)NCC2CN(CCC2)CCO)c(nn1C)C
• Canonical SMILES: OCCN1CCCC(C1)CNc1nc(C)nc2c1c(C)nn2C
• InChI: InChI=1S/C16H26N6O/c1-11-14-15(18-12(2)19-16(14)21(3)20-11)17-9-13-5-4-6-22(10-13)7-8-23/h13,23H,4-10H2,1-3H3,(H,17,18,19)
• InChIKey: QQNZLWVWIBYSDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-[({trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}ethan-1-ol
• IUPAC Traditional name: 2-{3-[({trimethylpyrazolo[3,4-d]pyrimidin-4-yl}amino)methyl]piperidin-1-yl}ethanol
• Synonyms: 2-(3-{[(1,3,6-trimethyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl}-1-piperidinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.593129
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.6643684
• LogD (pH = 7.4): -0.97488946
• Log P: 0.5461832
• Molar Refractivity: 104.0918 cm^3
• Polarizability: 34.76782 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.22
• LOG S: -1.56
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 5