dimethyl(3-{2-[4-(propan-2-yl)-1,3-thiazol-2-yl]-1H-imidazol-1-yl}propyl)amine

• ChemBase ID: 754538
• Molecular Formular: C14H22N4S
• Molecular Mass: 278.41628
• Monoisotopic Mass: 278.15651772
• SMILES: c1(nc(cs1)C(C)C)c1n(ccn1)CCCN(C)C
• Canonical SMILES: CN(CCCn1ccnc1c1scc(n1)C(C)C)C
• InChI: InChI=1S/C14H22N4S/c1-11(2)12-10-19-14(16-12)13-15-6-9-18(13)8-5-7-17(3)4/h6,9-11H,5,7-8H2,1-4H3
• InChIKey: BYYYDFITBOLWDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(3-{2-[4-(propan-2-yl)-1,3-thiazol-2-yl]-1H-imidazol-1-yl}propyl)amine
• IUPAC Traditional name: {3-[2-(4-isopropyl-1,3-thiazol-2-yl)imidazol-1-yl]propyl}dimethylamine
• Synonyms: 3-[2-(4-isopropyl-1,3-thiazol-2-yl)-1H-imidazol-1-yl]-N,N-dimethylpropan-1-amine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8641727
• LogD (pH = 7.4): 0.35155085
• Log P: 2.5930564
• Molar Refractivity: 100.8623 cm^3
• Polarizability: 30.622736 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.11
• LOG S: -2.88
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 6