[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(quinolin-3-ylmethyl)amine

• ChemBase ID: 497142
• Molecular Formular: C22H21N3S
• Molecular Mass: 359.48724
• Monoisotopic Mass: 359.14561869
• SMILES: c1(c(ccs1)C)CN(Cc1cc2c(nc1)cccc2)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1cnc2c(c1)cccc2)Cc1ccccn1
• InChI: InChI=1S/C22H21N3S/c1-17-9-11-26-22(17)16-25(15-20-7-4-5-10-23-20)14-18-12-19-6-2-3-8-21(19)24-13-18/h2-13H,14-16H2,1H3
• InChIKey: ZXZJMIJLFMIJCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(quinolin-3-ylmethyl)amine
• IUPAC Traditional name: [(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)(quinolin-3-ylmethyl)amine
• Synonyms: 1-(3-methyl-2-thienyl)-N-(pyridin-2-ylmethyl)-N-(quinolin-3-ylmethyl)methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.2615607
• LogD (pH = 7.4): 4.6533318
• Log P: 4.8113456
• Molar Refractivity: 106.9992 cm^3
• Polarizability: 42.754345 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.9
• LOG S: -2.84
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 6