5,6-dimethyl-3-(pyridin-3-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase ID: 509404
• Molecular Formular: C14H13N3OS
• Molecular Mass: 271.33752
• Monoisotopic Mass: 271.07793305
• SMILES: c12c(ncn(c1=O)Cc1cnccc1)sc(c2C)C
• Canonical SMILES: Cc1sc2c(c1C)c(=O)n(cn2)Cc1cccnc1
• InChI: InChI=1S/C14H13N3OS/c1-9-10(2)19-13-12(9)14(18)17(8-16-13)7-11-4-3-5-15-6-11/h3-6,8H,7H2,1-2H3
• InChIKey: RFBUTJVJMQMHSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-3-(pyridin-3-ylmethyl)-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC Traditional name: 5,6-dimethyl-3-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4-one
• Synonyms: 5,6-dimethyl-3-(pyridin-3-ylmethyl)thieno[2,3-d]pyrimidin-4(3H)-one

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4887908
• LogD (pH = 7.4): 2.559932
• Log P: 2.5609386
• Molar Refractivity: 76.615 cm^3
• Polarizability: 27.730639 Å^3
• Polar Surface Area: 45.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.53
• LOG S: -1.19
• Polar Surface Area: 47.78 Å^2
• Rotatable Bonds: 2