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

• ChemBase ID: 663510
• Molecular Formular: C18H28N4O2S
• Molecular Mass: 364.50552
• Monoisotopic Mass: 364.19329716
• SMILES: c1(sc(nn1)N)C(NC(=O)C12CC3(CC(C1)(CC(C2)C3)CC)O)(C)C
• Canonical SMILES: CCC12CC3CC(C1)(O)CC(C2)(C3)C(=O)NC(c1nnc(s1)N)(C)C
• InChI: InChI=1S/C18H28N4O2S/c1-4-16-5-11-6-17(8-16,10-18(24,7-11)9-16)12(23)20-15(2,3)13-21-22-14(19)25-13/h11,24H,4-10H2,1-3H3,(H2,19,22)(H,20,23)
• InChIKey: HQPRTWKDGBYZMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.528841
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.6554433
• LogD (pH = 7.4): 1.6554551
• Log P: 1.6554581
• Molar Refractivity: 98.5171 cm^3
• Polarizability: 37.534588 Å^3
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.54
• LOG S: -3.17
• Polar Surface Area: 101.13 Å^2
• Rotatable Bonds: 4