1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-4-[3-(propoxymethyl)pyrrolidin-1-yl]piperidine

• ChemBase ID: 583168
• Molecular Formular: C20H30N4OS
• Molecular Mass: 374.5434
• Monoisotopic Mass: 374.2140326
• SMILES: c12c(N3CCC(N4CC(CC4)COCCC)CC3)ncnc1sc(c2)C
• Canonical SMILES: CCCOCC1CCN(C1)C1CCN(CC1)c1ncnc2c1cc(s2)C
• InChI: InChI=1S/C20H30N4OS/c1-3-10-25-13-16-4-7-24(12-16)17-5-8-23(9-6-17)19-18-11-15(2)26-20(18)22-14-21-19/h11,14,16-17H,3-10,12-13H2,1-2H3
• InChIKey: WXBGGMUYLZWLHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-4-[3-(propoxymethyl)pyrrolidin-1-yl]piperidine
• IUPAC Traditional name: 1-{6-methylthieno[2,3-d]pyrimidin-4-yl}-4-[3-(propoxymethyl)pyrrolidin-1-yl]piperidine
• Synonyms: 6-methyl-4-{4-[3-(propoxymethyl)pyrrolidin-1-yl]piperidin-1-yl}thieno[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Molar Refractivity: 109.1308 cm^3
• Polarizability: 41.65111 Å^3
• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.1027232
• LogD (pH = 7.4): 1.0683066
• Log P: 3.566496

供应商提供(Chembridge)

• Polar Surface Area: 41.49 Å^2
• Rotatable Bonds: 6
• H Acceptors: 4
• H Donor: 0
• Log P: 3.23
• LOG S: -3.68