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

• ChemBase ID: 862030
• Molecular Formular: C18H19N7S
• Molecular Mass: 365.45536
• Monoisotopic Mass: 365.14226464
• SMILES: n12c(nc(cc1NCCCc1sc(nn1)N)c1ccccc1)cc(n2)C
• Canonical SMILES: Cc1nn2c(c1)nc(cc2NCCCc1nnc(s1)N)c1ccccc1
• InChI: InChI=1S/C18H19N7S/c1-12-10-16-21-14(13-6-3-2-4-7-13)11-15(25(16)24-12)20-9-5-8-17-22-23-18(19)26-17/h2-4,6-7,10-11,20H,5,8-9H2,1H3,(H2,19,23)
• InChIKey: QXTQBBRFRXNKOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.043937
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.3328218
• LogD (pH = 7.4): 2.3331668
• Log P: 2.3331714
• Molar Refractivity: 115.4753 cm^3
• Polarizability: 39.3126 Å^3
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.9
• LOG S: -4.34
• Polar Surface Area: 94.02 Å^2
• Rotatable Bonds: 6