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

• ChemBase ID: 695959
• Molecular Formular: C14H19N7S
• Molecular Mass: 317.41256
• Monoisotopic Mass: 317.14226464
• SMILES: c12c(c(nc(n1)CCC)NCCc1nc(sc1)N)cnn2C
• Canonical SMILES: CCCc1nc(NCCc2csc(n2)N)c2c(n1)n(C)nc2
• InChI: InChI=1S/C14H19N7S/c1-3-4-11-19-12(10-7-17-21(2)13(10)20-11)16-6-5-9-8-22-14(15)18-9/h7-8H,3-6H2,1-2H3,(H2,15,18)(H,16,19,20)
• InChIKey: UAMXSTUCGRQBCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.932623
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.0818415
• LogD (pH = 7.4): 2.164687
• Log P: 2.1658568
• Molar Refractivity: 100.4375 cm^3
• Polarizability: 32.66408 Å^3
• Polar Surface Area: 94.54 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: 1.63
• LOG S: -2.91
• Polar Surface Area: 94.54 Å^2
• Rotatable Bonds: 6