3-[2-(dimethylamino)ethyl]-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 824814
• Molecular Formular: C10H13N3OS
• Molecular Mass: 223.29472
• Monoisotopic Mass: 223.07793305
• SMILES: c12c(=O)n(cnc1ccs2)CCN(C)C
• Canonical SMILES: CN(CCn1cnc2c(c1=O)scc2)C
• InChI: InChI=1S/C10H13N3OS/c1-12(2)4-5-13-7-11-8-3-6-15-9(8)10(13)14/h3,6-7H,4-5H2,1-2H3
• InChIKey: WILIGQLERJLDAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 0.73
• LOG S: -1.45
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• H Acceptors: 3
• H Donor: 0

JChem

• Molar Refractivity: 62.7051 cm^3
• Polarizability: 22.575865 Å^3
• Polar Surface Area: 35.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8596872
• LogD (pH = 7.4): -0.08890401
• Log P: 0.8799437