2-amino-4-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzothiazole-6-carboxamide

• ChemBase ID: 323255
• Molecular Formular: C17H19N5OS2
• Molecular Mass: 373.49566
• Monoisotopic Mass: 373.10310225
• SMILES: c1(nc(cs1)CNC(=O)c1cc2c(nc(s2)N)c(c1)C)N1CCCC1
• Canonical SMILES: Nc1nc2c(s1)cc(cc2C)C(=O)NCc1csc(n1)N1CCCC1
• InChI: InChI=1S/C17H19N5OS2/c1-10-6-11(7-13-14(10)21-16(18)25-13)15(23)19-8-12-9-24-17(20-12)22-4-2-3-5-22/h6-7,9H,2-5,8H2,1H3,(H2,18,21)(H,19,23)
• InChIKey: PVCILBWEOLSMFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzothiazole-6-carboxamide
• IUPAC Traditional name: 2-amino-4-methyl-N-{[2-(pyrrolidin-1-yl)-1,3-thiazol-4-yl]methyl}-1,3-benzothiazole-6-carboxamide
• Synonyms: 2-amino-4-methyl-N-[(2-pyrrolidin-1-yl-1,3-thiazol-4-yl)methyl]-1,3-benzothiazole-6-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.491717
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.1867857
• LogD (pH = 7.4): 3.2189362
• Log P: 3.2193627
• Molar Refractivity: 101.0604 cm^3
• Polarizability: 38.350307 Å^3
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.6
• LOG S: -3.29
• Polar Surface Area: 84.14 Å^2
• Rotatable Bonds: 4