{[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine

• ChemBase ID: 396022
• Molecular Formular: C19H30N4O3S2
• Molecular Mass: 426.5965
• Monoisotopic Mass: 426.17593284
• SMILES: c1(S(=O)(=O)C2CCCC2)n(c(cn1)CN(C(c1nccs1)C)C)CCCOC
• Canonical SMILES: COCCCn1c(cnc1S(=O)(=O)C1CCCC1)CN(C(c1nccs1)C)C
• InChI: InChI=1S/C19H30N4O3S2/c1-15(18-20-9-12-27-18)22(2)14-16-13-21-19(23(16)10-6-11-26-3)28(24,25)17-7-4-5-8-17/h9,12-13,15,17H,4-8,10-11,14H2,1-3H3
• InChIKey: XHQSRZGZLUKIFK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-(cyclopentanesulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• IUPAC Traditional name: {[2-(cyclopentanesulfonyl)-3-(3-methoxypropyl)imidazol-4-yl]methyl}(methyl)[1-(1,3-thiazol-2-yl)ethyl]amine
• Synonyms: N-{[2-(cyclopentylsulfonyl)-1-(3-methoxypropyl)-1H-imidazol-5-yl]methyl}-N-methyl-1-(1,3-thiazol-2-yl)ethanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.1297462
• LogD (pH = 7.4): 2.1612525
• Log P: 2.1616695
• Molar Refractivity: 111.6046 cm^3
• Polarizability: 44.06257 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: 1.55
• LOG S: -0.89
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 9