N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(methylsulfanyl)acetamide

• ChemBase ID: 568889
• Molecular Formular: C15H18N4OS
• Molecular Mass: 302.39462
• Monoisotopic Mass: 302.12013222
• SMILES: n1c(ncc(c1C)C(NC(=O)CSC)C)c1ccncc1
• Canonical SMILES: CSCC(=O)NC(c1cnc(nc1C)c1ccncc1)C
• InChI: InChI=1S/C15H18N4OS/c1-10(18-14(20)9-21-3)13-8-17-15(19-11(13)2)12-4-6-16-7-5-12/h4-8,10H,9H2,1-3H3,(H,18,20)
• InChIKey: INDJCWWVCXMNMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(methylsulfanyl)acetamide
• IUPAC Traditional name: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2-(methylsulfanyl)acetamide
• Synonyms: N-{1-[4-methyl-2-(4-pyridinyl)-5-pyrimidinyl]ethyl}-2-(methylthio)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.938652
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.3339866
• LogD (pH = 7.4): 1.3366787
• Log P: 1.3367133
• Molar Refractivity: 95.3842 cm^3
• Polarizability: 33.155884 Å^3
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.56
• LOG S: -3.54
• Polar Surface Area: 67.77 Å^2
• Rotatable Bonds: 4