2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide

• ChemBase ID: 537091
• Molecular Formular: C16H21N5OS2
• Molecular Mass: 363.50084
• Monoisotopic Mass: 363.11875232
• SMILES: c1(nc(cs1)C)SCC(=O)NCC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(CSc1scc(n1)C)NCC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C16H21N5OS2/c1-12-10-23-16(20-12)24-11-14(22)19-8-13-4-2-7-21(9-13)15-17-5-3-6-18-15/h3,5-6,10,13H,2,4,7-9,11H2,1H3,(H,19,22)
• InChIKey: WGPMTBUYDQGNSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• IUPAC Traditional name: 2-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-N-{[1-(pyrimidin-2-yl)piperidin-3-yl]methyl}acetamide
• Synonyms: 2-[(4-methyl-1,3-thiazol-2-yl)thio]-N-[(1-pyrimidin-2-ylpiperidin-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.805231
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.8323421
• LogD (pH = 7.4): 1.8345895
• Log P: 1.8346182
• Molar Refractivity: 98.3203 cm^3
• Polarizability: 37.134373 Å^3
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.7
• LOG S: -4.16
• Polar Surface Area: 71.01 Å^2
• Rotatable Bonds: 6