5-(2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine

• ChemBase ID: 548131
• Molecular Formular: C12H20N6S
• Molecular Mass: 280.3924
• Monoisotopic Mass: 280.14701567
• SMILES: n1(nc(cc1C)C)CC(NCCc1sc(nn1)N)C
• Canonical SMILES: CC(Cn1nc(cc1C)C)NCCc1nnc(s1)N
• InChI: InChI=1S/C12H20N6S/c1-8-6-10(3)18(17-8)7-9(2)14-5-4-11-15-16-12(13)19-11/h6,9,14H,4-5,7H2,1-3H3,(H2,13,16)
• InChIKey: LVAOGPHVDIOSKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2-{[1-(3,5-dimethyl-1H-pyrazol-1-yl)propan-2-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine
• IUPAC Traditional name: 5-(2-{[1-(3,5-dimethylpyrazol-1-yl)propan-2-yl]amino}ethyl)-1,3,4-thiadiazol-2-amine
• Synonyms: 5-(2-{[2-(3,5-dimethyl-1H-pyrazol-1-yl)-1-methylethyl]amino}ethyl)-1,3,4-thiadiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.976202
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.7150767
• LogD (pH = 7.4): -1.5667621
• Log P: 0.44923142
• Molar Refractivity: 89.9897 cm^3
• Polarizability: 28.905117 Å^3
• Polar Surface Area: 81.65 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: 0.58
• LOG S: -0.74
• Polar Surface Area: 81.65 Å^2
• Rotatable Bonds: 6