{[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine

• ChemBase ID: 336424
• Molecular Formular: C20H22N4S
• Molecular Mass: 350.48048
• Monoisotopic Mass: 350.15651772
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNCc1n(c2nccs2)ccc1)C
• Canonical SMILES: Cc1cc(CNCc2cccn2c2nccs2)c2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H22N4S/c1-13-9-16(19-18(10-13)14(2)15(3)23-19)11-21-12-17-5-4-7-24(17)20-22-6-8-25-20/h4-10,21,23H,11-12H2,1-3H3
• InChIKey: SIRBPRKHKOQKSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]methyl}[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine
• IUPAC Traditional name: {[1-(1,3-thiazol-2-yl)pyrrol-2-yl]methyl}[(2,3,5-trimethyl-1H-indol-7-yl)methyl]amine
• Synonyms: 1-[1-(1,3-thiazol-2-yl)-1H-pyrrol-2-yl]-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 17.503338
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8400521
• LogD (pH = 7.4): 3.4030032
• Log P: 4.8057966
• Molar Refractivity: 114.5488 cm^3
• Polarizability: 40.733448 Å^3
• Polar Surface Area: 45.64 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: 3.65
• LOG S: -4.72
• Polar Surface Area: 45.64 Å^2
• Rotatable Bonds: 5