5-{[methyl({[3-(2-{4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one

• ChemBase ID: 850948
• Molecular Formular: C25H35N5O3S
• Molecular Mass: 485.6421
• Monoisotopic Mass: 485.24606101
• SMILES: C(=O)(N1CCN(CC1)CCOc1cc(CN(CC2NC(=O)CC2)C)ccc1)Cc1nc(sc1)C
• Canonical SMILES: CN(Cc1cccc(c1)OCCN1CCN(CC1)C(=O)Cc1csc(n1)C)CC1CCC(=O)N1
• InChI: InChI=1S/C25H35N5O3S/c1-19-26-22(18-34-19)15-25(32)30-10-8-29(9-11-30)12-13-33-23-5-3-4-20(14-23)16-28(2)17-21-6-7-24(31)27-21/h3-5,14,18,21H,6-13,15-17H2,1-2H3,(H,27,31)
• InChIKey: KQJXXYKGWAMWNJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[methyl({[3-(2-{4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• IUPAC Traditional name: 5-{[methyl({[3-(2-{4-[2-(2-methyl-1,3-thiazol-4-yl)acetyl]piperazin-1-yl}ethoxy)phenyl]methyl})amino]methyl}pyrrolidin-2-one
• Synonyms: 5-({methyl[3-(2-{4-[(2-methyl-1,3-thiazol-4-yl)acetyl]-1-piperazinyl}ethoxy)benzyl]amino}methyl)-2-pyrrolidinone

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.14755665
• Log P: 1.1603103
• Molar Refractivity: 133.3624 cm^3
• Polarizability: 51.780804 Å^3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 14.288274
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -2.721608

供应商提供(Chembridge)

• Log P: 1.52
• LOG S: -1.3
• Polar Surface Area: 78.01 Å^2
• Rotatable Bonds: 10
• H Acceptors: 6
• H Donor: 1