N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

• ChemBase ID: 639167
• Molecular Formular: C20H24N4OS
• Molecular Mass: 368.49576
• Monoisotopic Mass: 368.16708241
• SMILES: c1(sc(nc1)CN1CCCC1)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: O=C(c1cnc(s1)CN1CCCC1)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H24N4OS/c1-13-14(2)23-17-6-5-15(9-16(13)17)10-22-20(25)18-11-21-19(26-18)12-24-7-3-4-8-24/h5-6,9,11,23H,3-4,7-8,10,12H2,1-2H3,(H,22,25)
• InChIKey: RUZRQCSUWCEHDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• IUPAC Traditional name: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide
• Synonyms: N-[(2,3-dimethyl-1H-indol-5-yl)methyl]-2-(pyrrolidin-1-ylmethyl)-1,3-thiazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.424014
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7374367
• LogD (pH = 7.4): 2.7416387
• Log P: 2.795373
• Molar Refractivity: 106.3263 cm^3
• Polarizability: 41.11804 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: 3.36
• LOG S: -4.75
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 5