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

• ChemBase ID: 824686
• Molecular Formular: C10H10N6OS2
• Molecular Mass: 294.356
• Monoisotopic Mass: 294.03575097
• SMILES: c12c(=O)n(cnc1scc2)CCSc1n(nnn1)C
• Canonical SMILES: Cn1nnnc1SCCn1cnc2c(c1=O)ccs2
• InChI: InChI=1S/C10H10N6OS2/c1-15-10(12-13-14-15)19-5-3-16-6-11-8-7(9(16)17)2-4-18-8/h2,4,6H,3,5H2,1H3
• InChIKey: MBAFNAMFHMDBBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[(1-methyl-1H-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-{2-[(1-methyl-1,2,3,4-tetrazol-5-yl)sulfanyl]ethyl}thieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-{2-[(1-methyl-1H-tetrazol-5-yl)thio]ethyl}thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.1280293
• LogD (pH = 7.4): 1.1288142
• Log P: 1.1288242
• Molar Refractivity: 88.0628 cm^3
• Polarizability: 27.001236 Å^3
• Polar Surface Area: 76.27 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.67
• LOG S: -1.92
• Polar Surface Area: 78.49 Å^2
• Rotatable Bonds: 4