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

• ChemBase ID: 838924
• Molecular Formular: C25H32N4O4S
• Molecular Mass: 484.61098
• Monoisotopic Mass: 484.21442652
• SMILES: N1(C(=O)Cc2cc3c(OCO3)cc2)CC(c2nc(ncc2C)SCCN2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc(SCCN2CCOCC2)ncc1C)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C25H32N4O4S/c1-18-15-26-25(34-12-9-28-7-10-31-11-8-28)27-24(18)20-3-2-6-29(16-20)23(30)14-19-4-5-21-22(13-19)33-17-32-21/h4-5,13,15,20H,2-3,6-12,14,16-17H2,1H3
• InChIKey: QROSLIZRYKEOIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2H-1,3-benzodioxol-5-yl)-1-[3-(5-methyl-2-{[2-(morpholin-4-yl)ethyl]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-{[2-(morpholin-4-yl)ethyl]sulfanyl}pyrimidin-4-yl)piperidin-1-yl]ethanone
• Synonyms: 4-[2-({4-[1-(1,3-benzodioxol-5-ylacetyl)-3-piperidinyl]-5-methyl-2-pyrimidinyl}thio)ethyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 2.1321557
• LogD (pH = 7.4): 2.8452563
• Log P: 2.8689897
• Molar Refractivity: 132.689 cm^3
• Polarizability: 51.36207 Å^3
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.01
• LOG S: -3.28
• Polar Surface Area: 77.02 Å^2
• Rotatable Bonds: 7