methyl[1-(4-methylpyridin-2-yl)propan-2-yl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 632182
• Molecular Formular: C16H22N2S
• Molecular Mass: 274.42428
• Monoisotopic Mass: 274.15036971
• SMILES: c1(c(ccs1)C)CN(C(Cc1nccc(c1)C)C)C
• Canonical SMILES: Cc1ccnc(c1)CC(N(Cc1sccc1C)C)C
• InChI: InChI=1S/C16H22N2S/c1-12-5-7-17-15(9-12)10-14(3)18(4)11-16-13(2)6-8-19-16/h5-9,14H,10-11H2,1-4H3
• InChIKey: HEXMBZRJXBZWSD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[1-(4-methylpyridin-2-yl)propan-2-yl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: methyl[1-(4-methylpyridin-2-yl)propan-2-yl][(3-methylthiophen-2-yl)methyl]amine
• Synonyms: N-methyl-1-(4-methylpyridin-2-yl)-N-[(3-methyl-2-thienyl)methyl]propan-2-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6923701
• LogD (pH = 7.4): 2.0767133
• Log P: 4.096227
• Molar Refractivity: 82.6247 cm^3
• Polarizability: 31.861406 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 3.48
• LOG S: -1.86
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 5