5-(propan-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,4-thiadiazol-2-amine

• ChemBase ID: 545698
• Molecular Formular: C12H18N6S
• Molecular Mass: 278.37652
• Monoisotopic Mass: 278.13136561
• SMILES: s1c(nnc1NCc1nn2c(c1)CNCC2)C(C)C
• Canonical SMILES: CC(c1nnc(s1)NCc1nn2c(c1)CNCC2)C
• InChI: InChI=1S/C12H18N6S/c1-8(2)11-15-16-12(19-11)14-6-9-5-10-7-13-3-4-18(10)17-9/h5,8,13H,3-4,6-7H2,1-2H3,(H,14,16)
• InChIKey: FJDVQSZHTHPXMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yl)-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-isopropyl-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrazin-2-ylmethyl}-1,3,4-thiadiazol-2-amine
• Synonyms: 5-isopropyl-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrazin-2-ylmethyl)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.702903
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2824367
• LogD (pH = 7.4): 0.38591188
• Log P: 0.81253695
• Molar Refractivity: 88.8487 cm^3
• Polarizability: 28.335701 Å^3
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.08
• LOG S: -1.46
• Polar Surface Area: 67.66 Å^2
• Rotatable Bonds: 4