4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-methyl-1,3-thiazol-2-amine

• ChemBase ID: 373900
• Molecular Formular: C16H23N5O2S
• Molecular Mass: 349.45112
• Monoisotopic Mass: 349.157246
• SMILES: c1(nc(sc1)NC)C(=O)N1CCC(c2n(ccn2)CCOC)CC1
• Canonical SMILES: COCCn1ccnc1C1CCN(CC1)C(=O)c1csc(n1)NC
• InChI: InChI=1S/C16H23N5O2S/c1-17-16-19-13(11-24-16)15(22)21-6-3-12(4-7-21)14-18-5-8-20(14)9-10-23-2/h5,8,11-12H,3-4,6-7,9-10H2,1-2H3,(H,17,19)
• InChIKey: CIEOBYOEXCCAKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}-N-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-{4-[1-(2-methoxyethyl)imidazol-2-yl]piperidine-1-carbonyl}-N-methyl-1,3-thiazol-2-amine
• Synonyms: 4-({4-[1-(2-methoxyethyl)-1H-imidazol-2-yl]piperidin-1-yl}carbonyl)-N-methyl-1,3-thiazol-2-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.208252
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.25148484
• LogD (pH = 7.4): 0.89440745
• Log P: 0.9239069
• Molar Refractivity: 94.5652 cm^3
• Polarizability: 35.02223 Å^3
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.05
• LOG S: -2.16
• Polar Surface Area: 72.28 Å^2
• Rotatable Bonds: 6