(1H-imidazol-2-ylmethyl)[(3-methylthiophen-2-yl)methyl](pyridin-2-ylmethyl)amine

• ChemBase ID: 440044
• Molecular Formular: C16H18N4S
• Molecular Mass: 298.40592
• Monoisotopic Mass: 298.1252176
• SMILES: c1(c(ccs1)C)CN(Cc1ncc[nH]1)Cc1ncccc1
• Canonical SMILES: Cc1ccsc1CN(Cc1[nH]ccn1)Cc1ccccn1
• InChI: InChI=1S/C16H18N4S/c1-13-5-9-21-15(13)11-20(12-16-18-7-8-19-16)10-14-4-2-3-6-17-14/h2-9H,10-12H2,1H3,(H,18,19)
• InChIKey: WWLDUIWCANSNDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.617873
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8671663
• LogD (pH = 7.4): 2.5778997
• Log P: 2.6083875
• Molar Refractivity: 85.3597 cm^3
• Polarizability: 32.884468 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.84
• LOG S: -0.64
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 6