{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(isoquinolin-5-ylmethyl)methylamine

• ChemBase ID: 499469
• Molecular Formular: C23H32N4O3S
• Molecular Mass: 444.59018
• Monoisotopic Mass: 444.2195119
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN(Cc1c2c(cncc2)ccc1)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN(Cc1cccc2c1ccnc2)C
• InChI: InChI=1S/C23H32N4O3S/c1-23(2,3)17-31(28,29)22-25-14-20(27(22)11-12-30-5)16-26(4)15-19-8-6-7-18-13-24-10-9-21(18)19/h6-10,13-14H,11-12,15-17H2,1-5H3
• InChIKey: PQNGHHZOVBFKOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• IUPAC Traditional name: {[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(isoquinolin-5-ylmethyl)methylamine
• Synonyms: 1-[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]-N-(5-isoquinolinylmethyl)-N-methylmethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.8178784
• LogD (pH = 7.4): 2.6592927
• Log P: 2.6882036
• Molar Refractivity: 123.8153 cm^3
• Polarizability: 49.88933 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.67
• LOG S: -1.83
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 9