ethyl 2-[methyl({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amino]acetate

• ChemBase ID: 556969
• Molecular Formular: C18H27N5O3S
• Molecular Mass: 393.50368
• Monoisotopic Mass: 393.18346075
• SMILES: c1(c(n2c(n1)scc2)CN(CC(=O)OCC)C)C(=O)N1CCN(CCC1)C
• Canonical SMILES: CCOC(=O)CN(Cc1c(nc2n1ccs2)C(=O)N1CCCN(CC1)C)C
• InChI: InChI=1S/C18H27N5O3S/c1-4-26-15(24)13-21(3)12-14-16(19-18-23(14)10-11-27-18)17(25)22-7-5-6-20(2)8-9-22/h10-11H,4-9,12-13H2,1-3H3
• InChIKey: OZRZVJSJMVHIME-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[methyl({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amino]acetate
• IUPAC Traditional name: ethyl 2-[methyl({[6-(4-methyl-1,4-diazepane-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl})amino]acetate
• Synonyms: ethyl N-methyl-N-({6-[(4-methyl-1,4-diazepan-1-yl)carbonyl]imidazo[2,1-b][1,3]thiazol-5-yl}methyl)glycinate

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -2.0346236
• LogD (pH = 7.4): -0.22900271
• Log P: 0.22625603
• Molar Refractivity: 116.9502 cm^3
• Polarizability: 40.06245 Å^3
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 0.57
• LOG S: -0.62
• Polar Surface Area: 70.39 Å^2
• Rotatable Bonds: 5