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

• ChemBase ID: 533989
• Molecular Formular: C15H23N5O2
• Molecular Mass: 305.37542
• Monoisotopic Mass: 305.185175
• SMILES: c12c(c(nc(n1)CCC)NC(C(=O)OC)CCC)cnn2C
• Canonical SMILES: CCCc1nc(NC(C(=O)OC)CCC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C15H23N5O2/c1-5-7-11(15(21)22-4)17-13-10-9-16-20(3)14(10)19-12(18-13)8-6-2/h9,11H,5-8H2,1-4H3,(H,17,18,19)
• InChIKey: RDQOOCQSWMXUEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-({1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanoate
• IUPAC Traditional name: methyl 2-({1-methyl-6-propylpyrazolo[3,4-d]pyrimidin-4-yl}amino)pentanoate
• Synonyms: methyl N-(1-methyl-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)norvalinate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.011526
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6466553
• LogD (pH = 7.4): 2.6468492
• Log P: 2.6468518
• Molar Refractivity: 96.7382 cm^3
• Polarizability: 32.363853 Å^3
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.44
• LOG S: -3.51
• Polar Surface Area: 81.93 Å^2
• Rotatable Bonds: 8