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

• ChemBase ID: 614667
• Molecular Formular: C16H15N7S
• Molecular Mass: 337.4022
• Monoisotopic Mass: 337.11096452
• SMILES: c1(n2c(nc(c1)c1ccccc1)ccn2)NC(c1sc(nn1)N)C
• Canonical SMILES: Nc1nnc(s1)C(Nc1cc(nc2n1ncc2)c1ccccc1)C
• InChI: InChI=1S/C16H15N7S/c1-10(15-21-22-16(17)24-15)19-14-9-12(11-5-3-2-4-6-11)20-13-7-8-18-23(13)14/h2-10,19H,1H3,(H2,17,22)
• InChIKey: JGPQCJDZIJIKNV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -3.5
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4
• H Donor: 2
• Log P: 2.16

JChem

• Molar Refractivity: 105.9233 cm^3
• Polarizability: 35.793205 Å^3
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.122585
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.2448504
• LogD (pH = 7.4): 2.2448907
• Log P: 2.2448914