5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 784560
• Molecular Formular: C13H16N6S2
• Molecular Mass: 320.43634
• Monoisotopic Mass: 320.08778654
• SMILES: n12c(nc(cc1NCCCSc1sc(nn1)C)C)ccn2
• Canonical SMILES: Cc1nnc(s1)SCCCNc1cc(C)nc2n1ncc2
• InChI: InChI=1S/C13H16N6S2/c1-9-8-12(19-11(16-9)4-6-15-19)14-5-3-7-20-13-18-17-10(2)21-13/h4,6,8,14H,3,5,7H2,1-2H3
• InChIKey: CESKRKGFBWOPEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]propyl}pyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: 5-methyl-N-{3-[(5-methyl-1,3,4-thiadiazol-2-yl)thio]propyl}pyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.314838
• LogD (pH = 7.4): 1.3148918
• Log P: 1.3148925
• Molar Refractivity: 98.8199 cm^3
• Polarizability: 32.201447 Å^3
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -3.78
• Polar Surface Area: 68.0 Å^2
• Rotatable Bonds: 6