3-(1,4-dioxan-2-ylmethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 506033
• Molecular Formular: C11H12N2O3S
• Molecular Mass: 252.28958
• Monoisotopic Mass: 252.05686325
• SMILES: c12c(=O)n(cnc1ccs2)CC1OCCOC1
• Canonical SMILES: O=c1n(cnc2c1scc2)CC1COCCO1
• InChI: InChI=1S/C11H12N2O3S/c14-11-10-9(1-4-17-10)12-7-13(11)5-8-6-15-2-3-16-8/h1,4,7-8H,2-3,5-6H2
• InChIKey: FBGJPNWAOKOCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,4-dioxan-2-ylmethyl)-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(1,4-dioxan-2-ylmethyl)thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-(1,4-dioxan-2-ylmethyl)thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6552739
• LogD (pH = 7.4): 0.65558636
• Log P: 0.65559036
• Molar Refractivity: 64.4742 cm^3
• Polarizability: 23.641888 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: -0.17
• LOG S: -2.21
• Polar Surface Area: 53.35 Å^2
• Rotatable Bonds: 2