5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]-4-[1-(5-phenoxyfuran-2-carbonyl)piperidin-3-yl]pyrimidine

• ChemBase ID: 792465
• Molecular Formular: C26H29N3O4S
• Molecular Mass: 479.59116
• Monoisotopic Mass: 479.18787742
• SMILES: c1(C(=O)N2CC(c3nc(ncc3C)SCC3OCCC3)CCC2)oc(cc1)Oc1ccccc1
• Canonical SMILES: Cc1cnc(nc1C1CCCN(C1)C(=O)c1ccc(o1)Oc1ccccc1)SCC1CCCO1
• InChI: InChI=1S/C26H29N3O4S/c1-18-15-27-26(34-17-21-10-6-14-31-21)28-24(18)19-7-5-13-29(16-19)25(30)22-11-12-23(33-22)32-20-8-3-2-4-9-20/h2-4,8-9,11-12,15,19,21H,5-7,10,13-14,16-17H2,1H3
• InChIKey: AGSCKSBORVHNLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]-4-[1-(5-phenoxyfuran-2-carbonyl)piperidin-3-yl]pyrimidine
• IUPAC Traditional name: 5-methyl-2-[(oxolan-2-ylmethyl)sulfanyl]-4-[1-(5-phenoxyfuran-2-carbonyl)piperidin-3-yl]pyrimidine
• Synonyms: 5-methyl-4-[1-(5-phenoxy-2-furoyl)-3-piperidinyl]-2-[(tetrahydro-2-furanylmethyl)thio]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.53383
• LogD (pH = 7.4): 4.53386
• Log P: 4.5338607
• Molar Refractivity: 131.9168 cm^3
• Polarizability: 50.673164 Å^3
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 4.05
• LOG S: -6.72
• Polar Surface Area: 77.69 Å^2
• Rotatable Bonds: 7