N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 697482
• Molecular Formular: C14H20N4OS2
• Molecular Mass: 324.4648
• Monoisotopic Mass: 324.10785328
• SMILES: c1(sc(nc1C)C(C)C)C(=O)NCCCc1nc(sc1)N
• Canonical SMILES: Nc1scc(n1)CCCNC(=O)c1sc(nc1C)C(C)C
• InChI: InChI=1S/C14H20N4OS2/c1-8(2)13-17-9(3)11(21-13)12(19)16-6-4-5-10-7-20-14(15)18-10/h7-8H,4-6H2,1-3H3,(H2,15,18)(H,16,19)
• InChIKey: SMQZCMKSLOOCGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-4-methyl-2-(propan-2-yl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide
• Synonyms: N-[3-(2-amino-1,3-thiazol-4-yl)propyl]-2-isopropyl-4-methyl-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 2.1816404
• Log P: 2.1824872
• Molar Refractivity: 86.1861 cm^3
• Polarizability: 32.253967 Å^3
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 13.872436
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1201506

供应商提供(Chembridge)

• Log P: 1.87
• LOG S: -3.16
• Polar Surface Area: 80.9 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 2