3-(1-methoxypropan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 819382
• Molecular Formular: C10H12N2O2S
• Molecular Mass: 224.27948
• Monoisotopic Mass: 224.06194863
• SMILES: c12c(=O)n(cnc1scc2)C(COC)C
• Canonical SMILES: CC(n1cnc2c(c1=O)ccs2)COC
• InChI: InChI=1S/C10H12N2O2S/c1-7(5-14-2)12-6-11-9-8(10(12)13)3-4-15-9/h3-4,6-7H,5H2,1-2H3
• InChIKey: IVEPHQDKURBJAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-methoxypropan-2-yl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(1-methoxypropan-2-yl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-(2-methoxy-1-methylethyl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.2635187
• LogD (pH = 7.4): 1.2644435
• Log P: 1.2644553
• Molar Refractivity: 59.5241 cm^3
• Polarizability: 21.786892 Å^3
• Polar Surface Area: 41.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 0.71
• LOG S: -1.44
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 3