3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 691971
• Molecular Formular: C17H16N2O3S
• Molecular Mass: 328.38554
• Monoisotopic Mass: 328.08816338
• SMILES: c12c(ncn(c1=O)C(C1Oc3c(OC1)cccc3)C)sc(c2)C
• Canonical SMILES: Cc1sc2c(c1)c(=O)n(cn2)C(C1COc2c(O1)cccc2)C
• InChI: InChI=1S/C17H16N2O3S/c1-10-7-12-16(23-10)18-9-19(17(12)20)11(2)15-8-21-13-5-3-4-6-14(13)22-15/h3-7,9,11,15H,8H2,1-2H3
• InChIKey: PMJVWDMYROWNNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-[1-(2,3-dihydro-1,4-benzodioxin-2-yl)ethyl]-6-methylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3313735
• LogD (pH = 7.4): 3.3319054
• Log P: 3.331912
• Molar Refractivity: 88.2535 cm^3
• Polarizability: 33.048862 Å^3
• Polar Surface Area: 51.13 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -4.1
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2