6-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 622070
• Molecular Formular: C18H16FN3O2S
• Molecular Mass: 357.4019432
• Monoisotopic Mass: 357.09472599
• SMILES: c12c(c(c(s1)C(=O)N1CC(c3c(F)cccc3)CC1)C)c(=O)[nH]cn2
• Canonical SMILES: O=C(c1sc2c(c1C)c(=O)[nH]cn2)N1CCC(C1)c1ccccc1F
• InChI: InChI=1S/C18H16FN3O2S/c1-10-14-16(23)20-9-21-17(14)25-15(10)18(24)22-7-6-11(8-22)12-4-2-3-5-13(12)19/h2-5,9,11H,6-8H2,1H3,(H,20,21,23)
• InChIKey: JMYFNYVHRDMDSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-5-methyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 6-[3-(2-fluorophenyl)pyrrolidine-1-carbonyl]-5-methyl-3H-thieno[2,3-d]pyrimidin-4-one
• Synonyms: 6-{[3-(2-fluorophenyl)-1-pyrrolidinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.789115
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.66226
• LogD (pH = 7.4): 2.6607451
• Log P: 2.6623092
• Molar Refractivity: 95.1862 cm^3
• Polarizability: 34.26262 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.13
• LOG S: -3.62
• Polar Surface Area: 66.06 Å^2
• Rotatable Bonds: 2