5-[3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 325913
• Molecular Formular: C16H22N8S
• Molecular Mass: 358.46448
• Monoisotopic Mass: 358.16881374
• SMILES: c12nc(nc(c1cnn2C)NCCCc1sc(nn1)N)C1CCCC1
• Canonical SMILES: Nc1nnc(s1)CCCNc1nc(nc2c1cnn2C)C1CCCC1
• InChI: InChI=1S/C16H22N8S/c1-24-15-11(9-19-24)14(20-13(21-15)10-5-2-3-6-10)18-8-4-7-12-22-23-16(17)25-12/h9-10H,2-8H2,1H3,(H2,17,23)(H,18,20,21)
• InChIKey: GOVQLXGQDNKHEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-({6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[3-({6-cyclopentyl-1-methylpyrazolo[3,4-d]pyrimidin-4-yl}amino)propyl]-1,3,4-thiadiazol-2-amine
• Synonyms: N-[3-(5-amino-1,3,4-thiadiazol-2-yl)propyl]-6-cyclopentyl-1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043921
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 1.8785717
• LogD (pH = 7.4): 1.8787186
• Log P: 1.8787205
• Molar Refractivity: 112.5378 cm^3
• Polarizability: 36.61626 Å^3
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.76
• LOG S: -4.05
• Polar Surface Area: 107.43 Å^2
• Rotatable Bonds: 6