5-[1-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine

• ChemBase ID: 469863
• Molecular Formular: C11H13N7S
• Molecular Mass: 275.33282
• Monoisotopic Mass: 275.09531445
• SMILES: c1(n2c(nc(c1)C)ccn2)NC(c1sc(nn1)N)C
• Canonical SMILES: Cc1cc(NC(c2nnc(s2)N)C)n2c(n1)ccn2
• InChI: InChI=1S/C11H13N7S/c1-6-5-9(18-8(14-6)3-4-13-18)15-7(2)10-16-17-11(12)19-10/h3-5,7,15H,1-2H3,(H2,12,17)
• InChIKey: CAIQZRHNSDIKHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[1-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-[1-({5-methylpyrazolo[1,5-a]pyrimidin-7-yl}amino)ethyl]-1,3,4-thiadiazol-2-amine
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)ethyl]-5-methylpyrazolo[1,5-a]pyrimidin-7-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.122585
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.3431345
• LogD (pH = 7.4): 0.34318516
• Log P: 0.34318587
• Molar Refractivity: 85.7506 cm^3
• Polarizability: 26.688406 Å^3
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.8
• LOG S: -1.89
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 3