6-(2-hydroxyethyl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase ID: 764296
• Molecular Formular: C16H20N6O2S
• Molecular Mass: 360.434
• Monoisotopic Mass: 360.13684491
• SMILES: c12c(C(=O)Nc3sc(nn3)C(CCC)C)cnn1cc(cn2)CCO
• Canonical SMILES: CCCC(c1nnc(s1)NC(=O)c1cnn2c1ncc(c2)CCO)C
• InChI: InChI=1S/C16H20N6O2S/c1-3-4-10(2)15-20-21-16(25-15)19-14(24)12-8-18-22-9-11(5-6-23)7-17-13(12)22/h7-10,23H,3-6H2,1-2H3,(H,19,21,24)
• InChIKey: PWSYHWGIUAKSRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-hydroxyethyl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC Traditional name: 6-(2-hydroxyethyl)-N-[5-(pentan-2-yl)-1,3,4-thiadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• Synonyms: 6-(2-hydroxyethyl)-N-[5-(1-methylbutyl)-1,3,4-thiadiazol-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.392033
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 1.980656
• LogD (pH = 7.4): 1.9412642
• Log P: 1.9811891
• Molar Refractivity: 108.5266 cm^3
• Polarizability: 35.38123 Å^3
• Polar Surface Area: 105.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.46
• LOG S: -3.07
• Polar Surface Area: 105.3 Å^2
• Rotatable Bonds: 7