2-[methyl(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethan-1-ol

• ChemBase ID: 853407
• Molecular Formular: C14H20N4OS
• Molecular Mass: 292.3998
• Monoisotopic Mass: 292.13578228
• SMILES: c1(c2c(ncn1)scc2)N1CCC(CC1)N(CCO)C
• Canonical SMILES: OCCN(C1CCN(CC1)c1ncnc2c1ccs2)C
• InChI: InChI=1S/C14H20N4OS/c1-17(7-8-19)11-2-5-18(6-3-11)13-12-4-9-20-14(12)16-10-15-13/h4,9-11,19H,2-3,5-8H2,1H3
• InChIKey: UJFSRZHTQDLHGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl(1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-4-yl)amino]ethanol
• Synonyms: 2-[methyl(1-thieno[2,3-d]pyrimidin-4-yl-4-piperidinyl)amino]ethanol

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): -2.0657275
• LogD (pH = 7.4): -0.7734017
• Log P: 1.3324279
• Molar Refractivity: 82.5005 cm^3
• Polarizability: 31.34569 Å^3
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.593284
• H Acceptors: 5

供应商提供(Chembridge)

• H Donor: 1
• Log P: 1.28
• LOG S: -1.41
• Polar Surface Area: 52.49 Å^2
• Rotatable Bonds: 4
• H Acceptors: 4