1-methyl-N-(2-{2-methylimidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-6-propyl-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• ChemBase ID: 843732
• Molecular Formular: C16H20N8S
• Molecular Mass: 356.4486
• Monoisotopic Mass: 356.15316368
• SMILES: c12n(nc(s1)C)cc(n2)CCNc1c2c(nc(n1)CCC)n(nc2)C
• Canonical SMILES: CCCc1nc(NCCc2cn3c(n2)sc(n3)C)c2c(n1)n(C)nc2
• InChI: InChI=1S/C16H20N8S/c1-4-5-13-20-14(12-8-18-23(3)15(12)21-13)17-7-6-11-9-24-16(19-11)25-10(2)22-24/h8-9H,4-7H2,1-3H3,(H,17,20,21)
• InChIKey: GRQVDKOCORGGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.176752
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 2.6685455
• LogD (pH = 7.4): 2.6734965
• Log P: 2.67356
• Molar Refractivity: 131.0472 cm^3
• Polarizability: 36.30334 Å^3
• Polar Surface Area: 85.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.87
• LOG S: -5.82
• Polar Surface Area: 85.82 Å^2
• Rotatable Bonds: 6