2-methyl-6-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one

• ChemBase ID: 640521
• Molecular Formular: C17H19N3O4S
• Molecular Mass: 361.41546
• Monoisotopic Mass: 361.1096271
• SMILES: c1(c2c(cs1)OCCO2)C(=O)N1CCC(c2nc([nH]c(=O)c2)C)CC1
• Canonical SMILES: O=C(c1scc2c1OCCO2)N1CCC(CC1)c1cc(=O)[nH]c(n1)C
• InChI: InChI=1S/C17H19N3O4S/c1-10-18-12(8-14(21)19-10)11-2-4-20(5-3-11)17(22)16-15-13(9-25-16)23-6-7-24-15/h8-9,11H,2-7H2,1H3,(H,18,19,21)
• InChIKey: JHVLQFVCSHIFLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-6-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-4-yl)-3,4-dihydropyrimidin-4-one
• IUPAC Traditional name: 2-methyl-6-(1-{2H,3H-thieno[3,4-b][1,4]dioxine-5-carbonyl}piperidin-4-yl)-3H-pyrimidin-4-one
• Synonyms: 6-[1-(2,3-dihydrothieno[3,4-b][1,4]dioxin-5-ylcarbonyl)piperidin-4-yl]-2-methylpyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.286712
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3306022
• LogD (pH = 7.4): 0.32571164
• Log P: 0.33067036
• Molar Refractivity: 93.4783 cm^3
• Polarizability: 34.902122 Å^3
• Polar Surface Area: 80.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.17
• LOG S: -3.29
• Polar Surface Area: 84.52 Å^2
• Rotatable Bonds: 2