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

• ChemBase ID: 691684
• Molecular Formular: C12H18N4S
• Molecular Mass: 250.36312
• Monoisotopic Mass: 250.1252176
• SMILES: c1(n(ccn1)C)CN(CCc1c(ncs1)C)C
• Canonical SMILES: CN(Cc1nccn1C)CCc1scnc1C
• InChI: InChI=1S/C12H18N4S/c1-10-11(17-9-14-10)4-6-15(2)8-12-13-5-7-16(12)3/h5,7,9H,4,6,8H2,1-3H3
• InChIKey: AXQWLCLMQOWNFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.62872064
• LogD (pH = 7.4): 0.7912616
• Log P: 1.0287517
• Molar Refractivity: 70.8412 cm^3
• Polarizability: 26.842714 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.71
• LOG S: -0.62
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 5