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

• ChemBase ID: 764492
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: c12c(sc(c2C)C)ncnc1N1CCC(CC1)Oc1cnccc1
• Canonical SMILES: Cc1sc2c(c1C)c(ncn2)N1CCC(CC1)Oc1cccnc1
• InChI: InChI=1S/C18H20N4OS/c1-12-13(2)24-18-16(12)17(20-11-21-18)22-8-5-14(6-9-22)23-15-4-3-7-19-10-15/h3-4,7,10-11,14H,5-6,8-9H2,1-2H3
• InChIKey: HYDMSNZUEVTEFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.514246
• LogD (pH = 7.4): 3.5885074
• Log P: 3.5895448
• Molar Refractivity: 96.6819 cm^3
• Polarizability: 36.561802 Å^3
• Polar Surface Area: 51.14 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: 3.38
• LOG S: -4.57
• Polar Surface Area: 51.14 Å^2
• Rotatable Bonds: 3