3-(5-aminopentyl)-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one

• ChemBase ID: 573500
• Molecular Formular: C12H17N3OS
• Molecular Mass: 251.34788
• Monoisotopic Mass: 251.10923318
• SMILES: c12c(ncn(c1=O)CCCCCN)c(cs2)C
• Canonical SMILES: Cc1csc2c1ncn(c2=O)CCCCCN
• InChI: InChI=1S/C12H17N3OS/c1-9-7-17-11-10(9)14-8-15(12(11)16)6-4-2-3-5-13/h7-8H,2-6,13H2,1H3
• InChIKey: NSAFOQDNSXLQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-aminopentyl)-7-methyl-3H,4H-thieno[3,2-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(5-aminopentyl)-7-methylthieno[3,2-d]pyrimidin-4-one
• Synonyms: 3-(5-aminopentyl)-7-methylthieno[3,2-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.4249208
• LogD (pH = 7.4): -1.004576
• Log P: 1.5996279
• Molar Refractivity: 71.788 cm^3
• Polarizability: 26.161404 Å^3
• Polar Surface Area: 58.69 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.04
• LOG S: -1.92
• Polar Surface Area: 60.91 Å^2
• Rotatable Bonds: 5