3-(piperidin-4-ylmethyl)-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 444980
• Molecular Formular: C15H21N3OS
• Molecular Mass: 291.41174
• Monoisotopic Mass: 291.14053331
• SMILES: c12c(ncn(c1=O)CC1CCNCC1)sc(c2)CCC
• Canonical SMILES: CCCc1cc2c(s1)ncn(c2=O)CC1CCNCC1
• InChI: InChI=1S/C15H21N3OS/c1-2-3-12-8-13-14(20-12)17-10-18(15(13)19)9-11-4-6-16-7-5-11/h8,10-11,16H,2-7,9H2,1H3
• InChIKey: UWMHDRYIPWOXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperidin-4-ylmethyl)-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-(piperidin-4-ylmethyl)-6-propylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-(piperidin-4-ylmethyl)-6-propylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.698782
• LogD (pH = 7.4): -0.23847207
• Log P: 2.5342128
• Molar Refractivity: 83.2175 cm^3
• Polarizability: 30.960562 Å^3
• Polar Surface Area: 44.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.1
• LOG S: -3.12
• Polar Surface Area: 46.92 Å^2
• Rotatable Bonds: 4