2-(4-{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrimidine

• ChemBase ID: 548003
• Molecular Formular: C20H30N6O3S
• Molecular Mass: 434.5556
• Monoisotopic Mass: 434.21000985
• SMILES: c1(n(c(cn1)CN1CCN(c2ncccn2)CC1)CC1OCCC1)S(=O)(=O)CCC
• Canonical SMILES: CCCS(=O)(=O)c1ncc(n1CC1CCCO1)CN1CCN(CC1)c1ncccn1
• InChI: InChI=1S/C20H30N6O3S/c1-2-13-30(27,28)20-23-14-17(26(20)16-18-5-3-12-29-18)15-24-8-10-25(11-9-24)19-21-6-4-7-22-19/h4,6-7,14,18H,2-3,5,8-13,15-16H2,1H3
• InChIKey: PJMCDZQJNNZZTG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[1-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)-1H-imidazol-5-yl]methyl}piperazin-1-yl)pyrimidine
• IUPAC Traditional name: 2-(4-{[3-(oxolan-2-ylmethyl)-2-(propane-1-sulfonyl)imidazol-4-yl]methyl}piperazin-1-yl)pyrimidine
• Synonyms: 2-(4-{[2-(propylsulfonyl)-1-(tetrahydro-2-furanylmethyl)-1H-imidazol-5-yl]methyl}-1-piperazinyl)pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 1.384228
• LogD (pH = 7.4): 1.4077245
• Log P: 1.4080323
• Molar Refractivity: 116.4098 cm^3
• Polarizability: 44.909573 Å^3
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 0.51
• LOG S: -1.52
• Polar Surface Area: 93.45 Å^2
• Rotatable Bonds: 6