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

• ChemBase ID: 580691
• Molecular Formular: C12H19N5O
• Molecular Mass: 249.31216
• Monoisotopic Mass: 249.15896025
• SMILES: c12c(c(nc(n2)C)N(CCCO)C)c(nn1C)C
• Canonical SMILES: OCCCN(c1nc(C)nc2c1c(C)nn2C)C
• InChI: InChI=1S/C12H19N5O/c1-8-10-11(16(3)6-5-7-18)13-9(2)14-12(10)17(4)15-8/h18H,5-7H2,1-4H3
• InChIKey: BYUBXXLDYDJHII-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.932603
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.64112014
• LogD (pH = 7.4): 0.75559044
• Log P: 0.757265
• Molar Refractivity: 83.0217 cm^3
• Polarizability: 26.608967 Å^3
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.31
• LOG S: -2.06
• Polar Surface Area: 67.07 Å^2
• Rotatable Bonds: 4