3-(2-amino-1,3-thiazol-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide

• ChemBase ID: 662612
• Molecular Formular: C19H24N4OS
• Molecular Mass: 356.48506
• Monoisotopic Mass: 356.16708241
• SMILES: [nH]1c2c(c(c1CC)C)cc(cc2CNC(=O)CCc1nc(sc1)N)C
• Canonical SMILES: CCc1[nH]c2c(c1C)cc(cc2CNC(=O)CCc1csc(n1)N)C
• InChI: InChI=1S/C19H24N4OS/c1-4-16-12(3)15-8-11(2)7-13(18(15)23-16)9-21-17(24)6-5-14-10-25-19(20)22-14/h7-8,10,23H,4-6,9H2,1-3H3,(H2,20,22)(H,21,24)
• InChIKey: XWLKFBDXGBAKTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide
• Synonyms: 3-(2-amino-1,3-thiazol-4-yl)-N-[(2-ethyl-3,5-dimethyl-1H-indol-7-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.570066
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.371371
• LogD (pH = 7.4): 3.4316616
• Log P: 3.4324906
• Molar Refractivity: 103.099 cm^3
• Polarizability: 39.727356 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 3
• Log P: 2.86
• LOG S: -4.23
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 6