[3-({[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}methyl)-2,4,6-trimethylphenyl]methyl acetate

• ChemBase ID: 780093
• Molecular Formular: C19H27N3O2S
• Molecular Mass: 361.50158
• Monoisotopic Mass: 361.18239812
• SMILES: n1c(scc1CCCNCc1c(c(c(cc1C)C)COC(=O)C)C)N
• Canonical SMILES: CC(=O)OCc1c(C)cc(c(c1C)CNCCCc1csc(n1)N)C
• InChI: InChI=1S/C19H27N3O2S/c1-12-8-13(2)18(10-24-15(4)23)14(3)17(12)9-21-7-5-6-16-11-25-19(20)22-16/h8,11,21H,5-7,9-10H2,1-4H3,(H2,20,22)
• InChIKey: WTIVCUMSEVKSQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-({[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}methyl)-2,4,6-trimethylphenyl]methyl acetate
• IUPAC Traditional name: [3-({[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}methyl)-2,4,6-trimethylphenyl]methyl acetate
• Synonyms: 3-({[3-(2-amino-1,3-thiazol-4-yl)propyl]amino}methyl)-2,4,6-trimethylbenzyl acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.957554
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.31602377
• LogD (pH = 7.4): 1.1327235
• Log P: 3.5913703
• Molar Refractivity: 103.3239 cm^3
• Polarizability: 39.213207 Å^3
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.24
• LOG S: -3.59
• Polar Surface Area: 77.24 Å^2
• Rotatable Bonds: 9