({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine

• ChemBase ID: 622708
• Molecular Formular: C19H25N3S
• Molecular Mass: 327.4869
• Monoisotopic Mass: 327.17691882
• SMILES: c1([nH]c2c(c1C)cccc2)CN(Cc1scc(c1)CN(C)C)C
• Canonical SMILES: CN(Cc1csc(c1)CN(Cc1[nH]c2c(c1C)cccc2)C)C
• InChI: InChI=1S/C19H25N3S/c1-14-17-7-5-6-8-18(17)20-19(14)12-22(4)11-16-9-15(13-23-16)10-21(2)3/h5-9,13,20H,10-12H2,1-4H3
• InChIKey: MJMYOTIVQZIGNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• IUPAC Traditional name: ({4-[(dimethylamino)methyl]thiophen-2-yl}methyl)(methyl)[(3-methyl-1H-indol-2-yl)methyl]amine
• Synonyms: ({4-[(dimethylamino)methyl]-2-thienyl}methyl)methyl[(3-methyl-1H-indol-2-yl)methyl]amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.766659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.231713
• LogD (pH = 7.4): 2.2701552
• Log P: 4.0255785
• Molar Refractivity: 100.6511 cm^3
• Polarizability: 39.702873 Å^3
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.67
• LOG S: -3.71
• Polar Surface Area: 22.27 Å^2
• Rotatable Bonds: 6