[3-(2-phenylethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol

• ChemBase ID: 383107
• Molecular Formular: C20H23N3OS
• Molecular Mass: 353.48112
• Monoisotopic Mass: 353.15618337
• SMILES: c1(c2c(ncn1)scc2)N1CC(CCc2ccccc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ncnc2c1ccs2)CCc1ccccc1
• InChI: InChI=1S/C20H23N3OS/c24-14-20(10-7-16-5-2-1-3-6-16)9-4-11-23(13-20)18-17-8-12-25-19(17)22-15-21-18/h1-3,5-6,8,12,15,24H,4,7,9-11,13-14H2
• InChIKey: NWKBPRWRMXCZRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [3-(2-phenylethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol
• IUPAC Traditional name: [3-(2-phenylethyl)-1-{thieno[2,3-d]pyrimidin-4-yl}piperidin-3-yl]methanol
• Synonyms: [3-(2-phenylethyl)-1-thieno[2,3-d]pyrimidin-4-ylpiperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.069963
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.319722
• LogD (pH = 7.4): 4.3310866
• Log P: 4.3312335
• Molar Refractivity: 102.8405 cm^3
• Polarizability: 39.332817 Å^3
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -4.94
• Polar Surface Area: 49.25 Å^2
• Rotatable Bonds: 5