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

• ChemBase ID: 566355
• Molecular Formular: C13H23N5OS
• Molecular Mass: 297.41962
• Monoisotopic Mass: 297.16233138
• SMILES: c1(sc(nn1)N)C(NC(=O)C1N(C)CCCCC1)(C)C
• Canonical SMILES: Nc1nnc(s1)C(NC(=O)C1CCCCCN1C)(C)C
• InChI: InChI=1S/C13H23N5OS/c1-13(2,11-16-17-12(14)20-11)15-10(19)9-7-5-4-6-8-18(9)3/h9H,4-8H2,1-3H3,(H2,14,17)(H,15,19)
• InChIKey: XRNXWMYSXVSOOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.31922
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9459055
• LogD (pH = 7.4): 0.6811001
• Log P: 1.0213171
• Molar Refractivity: 81.9316 cm^3
• Polarizability: 30.678986 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.82
• LOG S: -2.07
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 3