3-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 592400
• Molecular Formular: C15H10N4O2S
• Molecular Mass: 310.3305
• Monoisotopic Mass: 310.05244658
• SMILES: c12c(=O)n(cnc1ccs2)Cc1cc(no1)c1ncccc1
• Canonical SMILES: O=c1n(cnc2c1scc2)Cc1onc(c1)c1ccccn1
• InChI: InChI=1S/C15H10N4O2S/c20-15-14-12(4-6-22-14)17-9-19(15)8-10-7-13(18-21-10)11-3-1-2-5-16-11/h1-7,9H,8H2
• InChIKey: ZCSXCKQKYDFHGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}thieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-[(3-pyridin-2-ylisoxazol-5-yl)methyl]thieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.0714824
• LogD (pH = 7.4): 2.0715714
• Log P: 2.0715725
• Molar Refractivity: 82.8534 cm^3
• Polarizability: 31.156652 Å^3
• Polar Surface Area: 71.59 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.04
• LOG S: -2.35
• Polar Surface Area: 73.81 Å^2
• Rotatable Bonds: 3