({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methylpyridin-4-yl)methyl]amine

• ChemBase ID: 583015
• Molecular Formular: C16H23N3S
• Molecular Mass: 289.43892
• Monoisotopic Mass: 289.16126875
• SMILES: c1(cc(sc1)CN(Cc1c(cncc1)C)C)CN(C)C
• Canonical SMILES: CN(Cc1ccncc1C)Cc1scc(c1)CN(C)C
• InChI: InChI=1S/C16H23N3S/c1-13-8-17-6-5-15(13)10-19(4)11-16-7-14(12-20-16)9-18(2)3/h5-8,12H,9-11H2,1-4H3
• InChIKey: MDYQUIONRMIPLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methylpyridin-4-yl)methyl]amine
• IUPAC Traditional name: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methylpyridin-4-yl)methyl]amine
• Synonyms: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl[(3-methylpyridin-4-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -2.3299034
• LogD (pH = 7.4): 1.1679599
• Log P: 2.7891428
• Molar Refractivity: 87.5302 cm^3
• Polarizability: 33.543945 Å^3
• Polar Surface Area: 19.37 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: 2.25
• LOG S: -0.93
• Polar Surface Area: 19.37 Å^2
• Rotatable Bonds: 6