3-[1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)azetidin-3-yl]pyridine

• ChemBase ID: 382201
• Molecular Formular: C21H25N5S
• Molecular Mass: 379.5217
• Monoisotopic Mass: 379.18306683
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(N2CC(C2)c2cnccc2)CC1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)N1CC(C1)c1cccnc1
• InChI: InChI=1S/C21H25N5S/c1-14-15(2)27-21-19(14)20(23-13-24-21)25-8-5-18(6-9-25)26-11-17(12-26)16-4-3-7-22-10-16/h3-4,7,10,13,17-18H,5-6,8-9,11-12H2,1-2H3
• InChIKey: ZPTZOEGHHUNFIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)azetidin-3-yl]pyridine
• IUPAC Traditional name: 3-[1-(1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)azetidin-3-yl]pyridine
• Synonyms: 5,6-dimethyl-4-[4-(3-pyridin-3-ylazetidin-1-yl)piperidin-1-yl]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.763061
• LogD (pH = 7.4): 2.551965
• Log P: 3.4657018
• Molar Refractivity: 111.5566 cm^3
• Polarizability: 42.12612 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.75
• LOG S: -2.01
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3