N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine

• ChemBase ID: 643048
• Molecular Formular: C16H19N7S
• Molecular Mass: 341.43396
• Monoisotopic Mass: 341.14226464
• SMILES: n12c(nc(cc1NC(c1nc3n(c1)ncs3)C)C(C)C)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NC(c1cn2c(n1)scn2)C)C(C)C
• InChI: InChI=1S/C16H19N7S/c1-9(2)12-6-15(23-14(19-12)5-10(3)21-23)18-11(4)13-7-22-16(20-13)24-8-17-22/h5-9,11,18H,1-4H3
• InChIKey: ZQPFFFFJXYRTNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-2-methyl-5-(propan-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
• IUPAC Traditional name: N-(1-{imidazo[2,1-b][1,3,4]thiadiazol-6-yl}ethyl)-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine
• Synonyms: N-(1-imidazo[2,1-b][1,3,4]thiadiazol-6-ylethyl)-5-isopropyl-2-methylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 72.41 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 1
• Log P: 2.5
• LOG S: -3.83

JChem

• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.904623
• LogD (pH = 7.4): 2.9054542
• Log P: 2.905465
• Molar Refractivity: 125.7405 cm^3
• Polarizability: 34.81016 Å^3
• Polar Surface Area: 72.41 Å^2