benzyl({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine

• ChemBase ID: 455742
• Molecular Formular: C20H19N5S
• Molecular Mass: 361.46336
• Monoisotopic Mass: 361.13611663
• SMILES: n1(c(CN(Cc2nccs2)Cc2ccccc2)ccc1)c1ncccn1
• Canonical SMILES: c1ccc(cc1)CN(Cc1cccn1c1ncccn1)Cc1nccs1
• InChI: InChI=1S/C20H19N5S/c1-2-6-17(7-3-1)14-24(16-19-21-11-13-26-19)15-18-8-4-12-25(18)20-22-9-5-10-23-20/h1-13H,14-16H2
• InChIKey: ORIICDNWAGNONS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• IUPAC Traditional name: benzyl({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})(1,3-thiazol-2-ylmethyl)amine
• Synonyms: 1-phenyl-N-[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl]-N-(1,3-thiazol-2-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7541277
• LogD (pH = 7.4): 3.6880262
• Log P: 3.7323434
• Molar Refractivity: 114.6015 cm^3
• Polarizability: 39.865417 Å^3
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.54
• LOG S: -3.0
• Polar Surface Area: 46.84 Å^2
• Rotatable Bonds: 7