5-methyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 648736
• Molecular Formular: C16H14N4O2S
• Molecular Mass: 326.37296
• Monoisotopic Mass: 326.08374671
• SMILES: c12c(c(c(s1)C(=O)N1CC(C1)c1ncccc1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)N1CC(C1)c1ccccn1
• InChI: InChI=1S/C16H14N4O2S/c1-9-12-14(21)18-8-19-15(12)23-13(9)16(22)20-6-10(7-20)11-4-2-3-5-17-11/h2-5,8,10H,6-7H2,1H3,(H,18,19,21)
• InChIKey: XHLSREMXRFOSDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5-methyl-6-[3-(pyridin-2-yl)azetidine-1-carbonyl]-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5-methyl-6-[(3-pyridin-2-ylazetidin-1-yl)carbonyl]thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789111
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1880873
• LogD (pH = 7.4): 1.2191141
• Log P: 1.2211105
• Molar Refractivity: 87.583 cm^3
• Polarizability: 31.834137 Å^3
• Polar Surface Area: 74.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.08
• LOG S: -1.66
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 2