{[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine

• ChemBase ID: 507986
• Molecular Formular: C22H34N4O3S
• Molecular Mass: 434.59536
• Monoisotopic Mass: 434.23516197
• SMILES: c1(S(=O)(=O)C2CCCCCC2)n(c(cn1)CN(C(c1ncccc1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)C1CCCCCC1)CN(C(c1ccccn1)C)C
• InChI: InChI=1S/C22H34N4O3S/c1-18(21-12-8-9-13-23-21)25(2)17-19-16-24-22(26(19)14-15-29-3)30(27,28)20-10-6-4-5-7-11-20/h8-9,12-13,16,18,20H,4-7,10-11,14-15,17H2,1-3H3
• InChIKey: KHBCHMLHYGUWJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(cycloheptanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• IUPAC Traditional name: {[2-(cycloheptanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}(methyl)[1-(pyridin-2-yl)ethyl]amine
• Synonyms: N-{[2-(cycloheptylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(2-pyridinyl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0412729
• LogD (pH = 7.4): 3.12156
• Log P: 3.1226873
• Molar Refractivity: 118.7267 cm^3
• Polarizability: 47.185097 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.53
• LOG S: -1.48
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 8