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

• ChemBase ID: 851325
• Molecular Formular: C12H14N2O2S
• Molecular Mass: 250.31676
• Monoisotopic Mass: 250.0775987
• SMILES: c12c(=O)n(cnc1ccs2)CC1OCCCC1
• Canonical SMILES: O=c1n(cnc2c1scc2)CC1CCCCO1
• InChI: InChI=1S/C12H14N2O2S/c15-12-11-10(4-6-17-11)13-8-14(12)7-9-3-1-2-5-16-9/h4,6,8-9H,1-3,5,7H2
• InChIKey: QMXLOSASSFRXOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7240831
• LogD (pH = 7.4): 1.7244523
• Log P: 1.7244569
• Molar Refractivity: 67.5417 cm^3
• Polarizability: 24.723862 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.18
• LOG S: -2.04
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 2