1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine

• ChemBase ID: 450227
• Molecular Formular: C18H34N4O3S
• Molecular Mass: 386.55256
• Monoisotopic Mass: 386.23516197
• SMILES: c1(S(=O)(=O)CCC(C)C)n(c(cn1)CN1CC(CC1)N(C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CCC(C)C)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C18H34N4O3S/c1-15(2)7-11-26(23,24)18-19-12-17(22(18)9-10-25-5)14-21-8-6-16(13-21)20(3)4/h12,15-16H,6-11,13-14H2,1-5H3
• InChIKey: UKWZXNSHXZIXNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)-1H-imidazol-5-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• IUPAC Traditional name: 1-{[3-(2-methoxyethyl)-2-(3-methylbutanesulfonyl)imidazol-4-yl]methyl}-N,N-dimethylpyrrolidin-3-amine
• Synonyms: 1-({1-(2-methoxyethyl)-2-[(3-methylbutyl)sulfonyl]-1H-imidazol-5-yl}methyl)-N,N-dimethyl-3-pyrrolidinamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -1.3687605
• LogD (pH = 7.4): 0.40038362
• Log P: 1.1473866
• Molar Refractivity: 105.775 cm^3
• Polarizability: 41.86688 Å^3
• Polar Surface Area: 67.67 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: 1.68
• LOG S: 0.33
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7