2-(3-methoxyphenyl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase ID: 323224
• Molecular Formular: C25H28N4O2S
• Molecular Mass: 448.58042
• Monoisotopic Mass: 448.19329716
• SMILES: N1(C(=O)Cc2cc(OC)ccc2)CC(c2nc(ncc2C)SCc2ncccc2)CCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCCC(C1)c1nc(ncc1C)SCc1ccccn1
• InChI: InChI=1S/C25H28N4O2S/c1-18-15-27-25(32-17-21-9-3-4-11-26-21)28-24(18)20-8-6-12-29(16-20)23(30)14-19-7-5-10-22(13-19)31-2/h3-5,7,9-11,13,15,20H,6,8,12,14,16-17H2,1-2H3
• InChIKey: DJYYLQTZTWCDNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(3-methoxyphenyl)-1-(3-{5-methyl-2-[(pyridin-2-ylmethyl)sulfanyl]pyrimidin-4-yl}piperidin-1-yl)ethanone
• Synonyms: 4-{1-[(3-methoxyphenyl)acetyl]-3-piperidinyl}-5-methyl-2-[(2-pyridinylmethyl)thio]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.800762
• LogD (pH = 7.4): 3.8242564
• Log P: 3.824565
• Molar Refractivity: 128.1696 cm^3
• Polarizability: 49.39447 Å^3
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.46
• LOG S: -6.27
• Polar Surface Area: 68.21 Å^2
• Rotatable Bonds: 6