[(5-methylthiophen-2-yl)methyl]({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase ID: 683905
• Molecular Formular: C22H22N4S
• Molecular Mass: 374.50188
• Monoisotopic Mass: 374.15651772
• SMILES: n1(c(CN(Cc2sc(cc2)C)Cc2ccncc2)ccc1)c1cnccc1
• Canonical SMILES: Cc1ccc(s1)CN(Cc1cccn1c1cccnc1)Cc1ccncc1
• InChI: InChI=1S/C22H22N4S/c1-18-6-7-22(27-18)17-25(15-19-8-11-23-12-9-19)16-21-5-3-13-26(21)20-4-2-10-24-14-20/h2-14H,15-17H2,1H3
• InChIKey: FFVBVBLACLQFNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-methylthiophen-2-yl)methyl]({[1-(pyridin-3-yl)-1H-pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC Traditional name: [(5-methylthiophen-2-yl)methyl]({[1-(pyridin-3-yl)pyrrol-2-yl]methyl})(pyridin-4-ylmethyl)amine
• Synonyms: 1-(5-methyl-2-thienyl)-N-(pyridin-4-ylmethyl)-N-[(1-pyridin-3-yl-1H-pyrrol-2-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.8051348
• LogD (pH = 7.4): 3.7461088
• Log P: 4.368506
• Molar Refractivity: 121.0882 cm^3
• Polarizability: 43.186615 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.8
• LOG S: -2.87
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 7