1-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(piperidin-1-yl)propan-2-ol

• ChemBase ID: 424691
• Molecular Formular: C17H28N6O
• Molecular Mass: 332.44382
• Monoisotopic Mass: 332.23245955
• SMILES: c12c(c(nc(n1)CCC)NCC(CN1CCCCC1)O)cnn2C
• Canonical SMILES: CCCc1nc(NCC(CN2CCCCC2)O)c2c(n1)n(C)nc2
• InChI: InChI=1S/C17H28N6O/c1-3-7-15-20-16(14-11-19-22(2)17(14)21-15)18-10-13(24)12-23-8-5-4-6-9-23/h11,13,24H,3-10,12H2,1-2H3,(H,18,20,21)
• InChIKey: FEQSFHJOHPFQMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(piperidin-1-yl)propan-2-ol
• IUPAC Traditional name: 1-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)-3-(piperidin-1-yl)propan-2-ol
• Synonyms: 1-[(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]-3-(1-piperidinyl)-2-propanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.508677
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5399735
• LogD (pH = 7.4): 0.24267977
• Log P: 1.7637899
• Molar Refractivity: 108.3892 cm^3
• Polarizability: 36.68682 Å^3
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.52
• LOG S: -2.77
• Polar Surface Area: 79.1 Å^2
• Rotatable Bonds: 7