N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,2-dimethylcyclopropane-1-carboxamide

• ChemBase ID: 653037
• Molecular Formular: C11H18N4OS
• Molecular Mass: 254.35182
• Monoisotopic Mass: 254.12013222
• SMILES: c1(sc(nn1)N)C(NC(=O)C1C(C1)(C)C)(C)C
• Canonical SMILES: O=C(C1CC1(C)C)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C11H18N4OS/c1-10(2)5-6(10)7(16)13-11(3,4)8-14-15-9(12)17-8/h6H,5H2,1-4H3,(H2,12,15)(H,13,16)
• InChIKey: RAEWYELAITXEHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
• IUPAC Traditional name: N-[2-(5-amino-1,3,4-thiadiazol-2-yl)propan-2-yl]-2,2-dimethylcyclopropane-1-carboxamide
• Synonyms: N-[1-(5-amino-1,3,4-thiadiazol-2-yl)-1-methylethyl]-2,2-dimethylcyclopropanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.362465
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.98978776
• LogD (pH = 7.4): 0.9897858
• Log P: 0.98979
• Molar Refractivity: 68.4372 cm^3
• Polarizability: 25.487827 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.81
• LOG S: -1.75
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 3