4-methyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-5-{1-[2-(thiophen-2-yl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

• ChemBase ID: 573376
• Molecular Formular: C21H20N6S3
• Molecular Mass: 452.6187
• Monoisotopic Mass: 452.09115767
• SMILES: c1(c2nn(cc2)CCc2sccc2)c(nc(s1)NCc1n(c2nccs2)ccc1)C
• Canonical SMILES: Cc1nc(sc1c1ccn(n1)CCc1cccs1)NCc1cccn1c1nccs1
• InChI: InChI=1S/C21H20N6S3/c1-15-19(18-7-11-26(25-18)10-6-17-5-3-12-28-17)30-20(24-15)23-14-16-4-2-9-27(16)21-22-8-13-29-21/h2-5,7-9,11-13H,6,10,14H2,1H3,(H,23,24)
• InChIKey: YAGDEACGGXWYMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-5-{1-[2-(thiophen-2-yl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-methyl-N-{[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}-5-{1-[2-(thiophen-2-yl)ethyl]pyrazol-3-yl}-1,3-thiazol-2-amine
• Synonyms: 4-methyl-N-{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}-5-{1-[2-(2-thienyl)ethyl]-1H-pyrazol-3-yl}-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.987217
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.2517056
• LogD (pH = 7.4): 5.253112
• Log P: 5.25313
• Molar Refractivity: 144.2688 cm^3
• Polarizability: 47.062374 Å^3
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.55
• LOG S: -8.11
• Polar Surface Area: 60.56 Å^2
• Rotatable Bonds: 8