2-methyl-1-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}azetidin-3-yl)piperidine

• ChemBase ID: 570466
• Molecular Formular: C16H22N4S
• Molecular Mass: 302.43768
• Monoisotopic Mass: 302.15651772
• SMILES: c1(N2CC(N3C(C)CCCC3)C2)c2c(nc(n1)C)scc2
• Canonical SMILES: CC1CCCCN1C1CN(C1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C16H22N4S/c1-11-5-3-4-7-20(11)13-9-19(10-13)15-14-6-8-21-16(14)18-12(2)17-15/h6,8,11,13H,3-5,7,9-10H2,1-2H3
• InChIKey: KUJSAEYYPWBSOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-1-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}azetidin-3-yl)piperidine
• IUPAC Traditional name: 2-methyl-1-(1-{2-methylthieno[2,3-d]pyrimidin-4-yl}azetidin-3-yl)piperidine
• Synonyms: 2-methyl-4-[3-(2-methylpiperidin-1-yl)azetidin-1-yl]thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8293648
• LogD (pH = 7.4): 2.678771
• Log P: 3.6905625
• Molar Refractivity: 87.6626 cm^3
• Polarizability: 33.59591 Å^3
• Polar Surface Area: 32.26 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: 3.0
• LOG S: -2.96
• Polar Surface Area: 32.26 Å^2
• Rotatable Bonds: 2