methyl[(3-methylthiophen-2-yl)methyl]{[1-(pyrimidin-2-yl)-1H-pyrrol-2-yl]methyl}amine

• ChemBase ID: 824886
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: n1(c(CN(Cc2c(ccs2)C)C)ccc1)c1ncccn1
• Canonical SMILES: CN(Cc1cccn1c1ncccn1)Cc1sccc1C
• InChI: InChI=1S/C16H18N4S/c1-13-6-10-21-15(13)12-19(2)11-14-5-3-9-20(14)16-17-7-4-8-18-16/h3-10H,11-12H2,1-2H3
• InChIKey: XWAHEUIHPAGPBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.84909093
• LogD (pH = 7.4): 2.6046965
• Log P: 3.7022138
• Molar Refractivity: 97.3846 cm^3
• Polarizability: 32.903896 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.63
• LOG S: -2.61
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5