{[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine

• ChemBase ID: 709759
• Molecular Formular: C19H28N4O3S2
• Molecular Mass: 424.58062
• Monoisotopic Mass: 424.16028278
• SMILES: c1(S(=O)(=O)CC2CC2)n(c(cn1)CN(Cc1nc(sc1)C)C)CC1OCCC1
• Canonical SMILES: CN(Cc1cnc(n1CC1CCCO1)S(=O)(=O)CC1CC1)Cc1csc(n1)C
• InChI: InChI=1S/C19H28N4O3S2/c1-14-21-16(12-27-14)9-22(2)10-17-8-20-19(28(24,25)13-15-5-6-15)23(17)11-18-4-3-7-26-18/h8,12,15,18H,3-7,9-11,13H2,1-2H3
• InChIKey: ZOEXAFFWRNUJKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {[2-cyclopropylmethanesulfonyl-1-(oxolan-2-ylmethyl)-1H-imidazol-5-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• IUPAC Traditional name: {[2-cyclopropylmethanesulfonyl-3-(oxolan-2-ylmethyl)imidazol-4-yl]methyl}(methyl)[(2-methyl-1,3-thiazol-4-yl)methyl]amine
• Synonyms: 1-[2-[(cyclopropylmethyl)sulfonyl]-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]-N-methyl-N-[(2-methyl-1,3-thiazol-4-yl)methyl]methanamine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.3830904
• LogD (pH = 7.4): 1.4033024
• Log P: 1.4035664
• Molar Refractivity: 109.6598 cm^3
• Polarizability: 43.263924 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: 1.41
• LOG S: -1.36
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 9