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

• ChemBase ID: 381270
• Molecular Formular: C13H21N5O
• Molecular Mass: 263.33874
• Monoisotopic Mass: 263.17461032
• SMILES: c12c(c(nc(n1)CCC)N[C@H](CO)CC)cnn2C
• Canonical SMILES: CCCc1nc(N[C@H](CO)CC)c2c(n1)n(C)nc2
• InChI: InChI=1S/C13H21N5O/c1-4-6-11-16-12(15-9(5-2)8-19)10-7-14-18(3)13(10)17-11/h7,9,19H,4-6,8H2,1-3H3,(H,15,16,17)/t9-/m0/s1
• InChIKey: LSXRAGDEHCRZHM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.102575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.6785676
• LogD (pH = 7.4): 1.8086615
• Log P: 1.8106028
• Molar Refractivity: 87.5007 cm^3
• Polarizability: 28.525665 Å^3
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.47
• LOG S: -2.69
• Polar Surface Area: 75.86 Å^2
• Rotatable Bonds: 6