2-[(dimethylamino)methyl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,3-thiazole-4-carboxamide

• ChemBase ID: 732349
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: c1(nc(sc1)CN(C)C)C(=O)NCc1c2[nH]c(c(c2cc(c1)C)C)C
• Canonical SMILES: CN(Cc1scc(n1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C)C
• InChI: InChI=1S/C19H24N4OS/c1-11-6-14(18-15(7-11)12(2)13(3)21-18)8-20-19(24)16-10-25-17(22-16)9-23(4)5/h6-7,10,21H,8-9H2,1-5H3,(H,20,24)
• InChIKey: PKBXNJWACULEJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(dimethylamino)methyl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,3-thiazole-4-carboxamide
• IUPAC Traditional name: 2-[(dimethylamino)methyl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,3-thiazole-4-carboxamide
• Synonyms: 2-[(dimethylamino)methyl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]-1,3-thiazole-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.228012
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.3713791
• LogD (pH = 7.4): 3.1293623
• Log P: 3.1564076
• Molar Refractivity: 103.6704 cm^3
• Polarizability: 39.92294 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.12
• LOG S: -4.46
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5