(2-methoxyethyl)({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})(thiophen-2-ylmethyl)amine

• ChemBase ID: 527502
• Molecular Formular: C17H20N4OS
• Molecular Mass: 328.4319
• Monoisotopic Mass: 328.13578228
• SMILES: n1(c(CN(Cc2sccc2)CCOC)ccc1)c1ncccn1
• Canonical SMILES: COCCN(Cc1cccn1c1ncccn1)Cc1cccs1
• InChI: InChI=1S/C17H20N4OS/c1-22-11-10-20(14-16-6-3-12-23-16)13-15-5-2-9-21(15)17-18-7-4-8-19-17/h2-9,12H,10-11,13-14H2,1H3
• InChIKey: SPRKMXQRYKKDNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-methoxyethyl)({[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl})(thiophen-2-ylmethyl)amine
• IUPAC Traditional name: (2-methoxyethyl)({[1-(pyrimidin-2-yl)pyrrol-2-yl]methyl})(thiophen-2-ylmethyl)amine
• Synonyms: (2-methoxyethyl)[(1-pyrimidin-2-yl-1H-pyrrol-2-yl)methyl](2-thienylmethyl)amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.685442
• LogD (pH = 7.4): 2.4483225
• Log P: 3.141817
• Molar Refractivity: 103.3869 cm^3
• Polarizability: 35.522854 Å^3
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.23
• LOG S: -2.49
• Polar Surface Area: 43.18 Å^2
• Rotatable Bonds: 8