methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(2-methyl-1H-imidazol-4-yl)methyl]amine

• ChemBase ID: 314378
• Molecular Formular: C12H18N4S
• Molecular Mass: 250.36312
• Monoisotopic Mass: 250.1252176
• SMILES: n1c(c[nH]c1C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1c[nH]c(n1)C)CCc1scnc1C
• InChI: InChI=1S/C12H18N4S/c1-9-12(17-8-14-9)4-5-16(3)7-11-6-13-10(2)15-11/h6,8H,4-5,7H2,1-3H3,(H,13,15)
• InChIKey: FABYCUFYFIGCOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(2-methyl-1H-imidazol-4-yl)methyl]amine
• IUPAC Traditional name: methyl[2-(4-methyl-1,3-thiazol-5-yl)ethyl][(2-methyl-1H-imidazol-4-yl)methyl]amine
• Synonyms: N-methyl-N-[(2-methyl-1H-imidazol-4-yl)methyl]-2-(4-methyl-1,3-thiazol-5-yl)ethanamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.4427595
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1733205
• LogD (pH = 7.4): 0.40701556
• Log P: 0.9364459
• Molar Refractivity: 70.536 cm^3
• Polarizability: 26.84538 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.19
• LOG S: -1.03
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 5