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

• ChemBase ID: 377098
• Molecular Formular: C25H26N4O3S
• Molecular Mass: 462.56394
• Monoisotopic Mass: 462.17256171
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(c2nc(ncc2C)SCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(ncc1C)SCc1cccnc1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H26N4O3S/c1-17-12-27-25(33-15-19-4-2-8-26-13-19)28-24(17)20-5-3-9-29(14-20)23(30)11-18-6-7-21-22(10-18)32-16-31-21/h2,4,6-8,10,12-13,20H,3,5,9,11,14-16H2,1H3
• InChIKey: CDJZFRHVLYOKCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.6536152
• LogD (pH = 7.4): 3.7304559
• Log P: 3.7315538
• Molar Refractivity: 127.8971 cm^3
• Polarizability: 49.344624 Å^3
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.11
• LOG S: -5.44
• Polar Surface Area: 77.44 Å^2
• Rotatable Bonds: 6