5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-2-one

• ChemBase ID: 687670
• Molecular Formular: C20H26N4OS
• Molecular Mass: 370.51164
• Monoisotopic Mass: 370.18273247
• SMILES: n1c(scc1CN1C(=O)CCC(C1)(CCC=C(C)C)C)c1ncccn1
• Canonical SMILES: CC(=CCCC1(C)CCC(=O)N(C1)Cc1csc(n1)c1ncccn1)C
• InChI: InChI=1S/C20H26N4OS/c1-15(2)6-4-8-20(3)9-7-17(25)24(14-20)12-16-13-26-19(23-16)18-21-10-5-11-22-18/h5-6,10-11,13H,4,7-9,12,14H2,1-3H3
• InChIKey: YXNOUUODKLIOAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-2-one
• IUPAC Traditional name: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-{[2-(pyrimidin-2-yl)-1,3-thiazol-4-yl]methyl}piperidin-2-one
• Synonyms: 5-methyl-5-(4-methylpent-3-en-1-yl)-1-[(2-pyrimidin-2-yl-1,3-thiazol-4-yl)methyl]piperidin-2-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.8143437
• LogD (pH = 7.4): 3.814344
• Log P: 3.814344
• Molar Refractivity: 125.7675 cm^3
• Polarizability: 40.122856 Å^3
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.88
• LOG S: -5.29
• Polar Surface Area: 58.98 Å^2
• Rotatable Bonds: 6