methyl[(4-methyl-1H-imidazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amine

• ChemBase ID: 643927
• Molecular Formular: C12H17N3S
• Molecular Mass: 235.34848
• Monoisotopic Mass: 235.11431856
• SMILES: c1(c(nc[nH]1)C)CN(Cc1c(ccs1)C)C
• Canonical SMILES: CN(Cc1[nH]cnc1C)Cc1sccc1C
• InChI: InChI=1S/C12H17N3S/c1-9-4-5-16-12(9)7-15(3)6-11-10(2)13-8-14-11/h4-5,8H,6-7H2,1-3H3,(H,13,14)
• InChIKey: VTZHMTZEGDPGBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[(4-methyl-1H-imidazol-5-yl)methyl][(3-methylthiophen-2-yl)methyl]amine
• IUPAC Traditional name: methyl[(5-methyl-3H-imidazol-4-yl)methyl][(3-methylthiophen-2-yl)methyl]amine
• Synonyms: N-methyl-1-(4-methyl-1H-imidazol-5-yl)-N-[(3-methyl-2-thienyl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.055654
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.4251807
• LogD (pH = 7.4): 1.371081
• Log P: 1.9983197
• Molar Refractivity: 68.5682 cm^3
• Polarizability: 25.95494 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 2.12
• LOG S: -1.72
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4