N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

• ChemBase ID: 437102
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: c1([nH]c2c(c1C)cc(cc2C)C)C(=O)NCCc1nc(sc1)N
• Canonical SMILES: Cc1cc(C)c2c(c1)c(C)c([nH]2)C(=O)NCCc1csc(n1)N
• InChI: InChI=1S/C17H20N4OS/c1-9-6-10(2)14-13(7-9)11(3)15(21-14)16(22)19-5-4-12-8-23-17(18)20-12/h6-8,21H,4-5H2,1-3H3,(H2,18,20)(H,19,22)
• InChIKey: BCLINJMQQLEEMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• IUPAC Traditional name: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide
• Synonyms: N-[2-(2-amino-1,3-thiazol-4-yl)ethyl]-3,5,7-trimethyl-1H-indole-2-carboxamide

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 3.36
• LOG S: -4.46
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 3

JChem

• Molar Refractivity: 94.2926 cm^3
• Polarizability: 35.839718 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.09434
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.1046164
• LogD (pH = 7.4): 3.162865
• Log P: 3.163664