2-(benzylsulfanyl)-5-[(3S)-3-ethylmorpholine-4-carbonyl]pyrimidin-4-ol

• ChemBase ID: 535838
• Molecular Formular: C18H21N3O3S
• Molecular Mass: 359.44264
• Monoisotopic Mass: 359.13036255
• SMILES: C(=O)(c1c(nc(nc1)SCc1ccccc1)O)N1[C@H](COCC1)CC
• Canonical SMILES: CC[C@H]1COCCN1C(=O)c1cnc(nc1O)SCc1ccccc1
• InChI: InChI=1S/C18H21N3O3S/c1-2-14-11-24-9-8-21(14)17(23)15-10-19-18(20-16(15)22)25-12-13-6-4-3-5-7-13/h3-7,10,14H,2,8-9,11-12H2,1H3,(H,19,20,22)/t14-/m0/s1
• InChIKey: IUBMPVIZJKLKJD-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzylsulfanyl)-5-[(3S)-3-ethylmorpholine-4-carbonyl]pyrimidin-4-ol
• IUPAC Traditional name: 2-(benzylsulfanyl)-5-[(3S)-3-ethylmorpholine-4-carbonyl]pyrimidin-4-ol
• Synonyms: 2-(benzylthio)-5-{[(3S)-3-ethylmorpholin-4-yl]carbonyl}pyrimidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.921574
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.9369102
• LogD (pH = 7.4): 3.9367867
• Log P: 3.9369154
• Molar Refractivity: 99.2725 cm^3
• Polarizability: 37.527626 Å^3
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.97
• LOG S: -3.5
• Polar Surface Area: 75.55 Å^2
• Rotatable Bonds: 5