dimethyl(2-{2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine

• ChemBase ID: 753594
• Molecular Formular: C17H25N5OS
• Molecular Mass: 347.4783
• Monoisotopic Mass: 347.17798145
• SMILES: c1(C(=O)N2CCC(c3n(ccn3)CCN(C)C)CC2)c(ncs1)C
• Canonical SMILES: CN(CCn1ccnc1C1CCN(CC1)C(=O)c1scnc1C)C
• InChI: InChI=1S/C17H25N5OS/c1-13-15(24-12-19-13)17(23)22-7-4-14(5-8-22)16-18-6-9-21(16)11-10-20(2)3/h6,9,12,14H,4-5,7-8,10-11H2,1-3H3
• InChIKey: PKYZKHGIIJIDFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: dimethyl(2-{2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}ethyl)amine
• IUPAC Traditional name: dimethyl(2-{2-[1-(4-methyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]imidazol-1-yl}ethyl)amine
• Synonyms: N,N-dimethyl-2-(2-{1-[(4-methyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-1H-imidazol-1-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -2.7856917
• LogD (pH = 7.4): -0.82074374
• Log P: 0.7104581
• Molar Refractivity: 96.6213 cm^3
• Polarizability: 36.434505 Å^3
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: -0.59
• LOG S: -2.54
• Polar Surface Area: 54.26 Å^2
• Rotatable Bonds: 5