3-[1-(6-methylpyridin-2-yl)propan-2-yl]-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 866026
• Molecular Formular: C18H21N3OS
• Molecular Mass: 327.44384
• Monoisotopic Mass: 327.14053331
• SMILES: c12c(ncn(c1=O)C(Cc1nc(ccc1)C)C)sc(c2)CCC
• Canonical SMILES: CCCc1sc2c(c1)c(=O)n(cn2)C(Cc1cccc(n1)C)C
• InChI: InChI=1S/C18H21N3OS/c1-4-6-15-10-16-17(23-15)19-11-21(18(16)22)13(3)9-14-8-5-7-12(2)20-14/h5,7-8,10-11,13H,4,6,9H2,1-3H3
• InChIKey: VLIBGBPDXVTKLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(6-methylpyridin-2-yl)propan-2-yl]-6-propyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 3-[1-(6-methylpyridin-2-yl)propan-2-yl]-6-propylthieno[2,3-d]pyrimidin-4-one
• Synonyms: 3-[1-methyl-2-(6-methylpyridin-2-yl)ethyl]-6-propylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6159892
• LogD (pH = 7.4): 3.8001378
• Log P: 3.8030844
• Molar Refractivity: 93.8863 cm^3
• Polarizability: 35.090065 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.28
• LOG S: -3.09
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 5