N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide

• ChemBase ID: 584772
• Molecular Formular: C19H18N4O3S
• Molecular Mass: 382.43622
• Monoisotopic Mass: 382.10996146
• SMILES: c1(c2c(cs1)OCCO2)C(=O)NC(c1c(nc(nc1)c1ccncc1)C)C
• Canonical SMILES: CC(c1cnc(nc1C)c1ccncc1)NC(=O)c1scc2c1OCCO2
• InChI: InChI=1S/C19H18N4O3S/c1-11-14(9-21-18(22-11)13-3-5-20-6-4-13)12(2)23-19(24)17-16-15(10-27-17)25-7-8-26-16/h3-6,9-10,12H,7-8H2,1-2H3,(H,23,24)
• InChIKey: FFNYUAPVHRHQQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• IUPAC Traditional name: N-{1-[4-methyl-2-(pyridin-4-yl)pyrimidin-5-yl]ethyl}-2H,3H-thieno[3,4-b][1,4]dioxine-5-carboxamide
• Synonyms: N-[1-(4-methyl-2-pyridin-4-ylpyrimidin-5-yl)ethyl]-2,3-dihydrothieno[3,4-b][1,4]dioxine-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.488204
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.8572959
• LogD (pH = 7.4): 1.8599868
• Log P: 1.8600215
• Molar Refractivity: 111.4218 cm^3
• Polarizability: 38.788834 Å^3
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.72
• LOG S: -3.46
• Polar Surface Area: 86.23 Å^2
• Rotatable Bonds: 4