[4-(2-phenylethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl]methanol

• ChemBase ID: 364310
• Molecular Formular: C20H24N4O
• Molecular Mass: 336.43076
• Monoisotopic Mass: 336.19501141
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CCC(CC1)(CCc1ccccc1)CO
• Canonical SMILES: OCC1(CCN(CC1)c1ncnc2c1cc[nH]2)CCc1ccccc1
• InChI: InChI=1S/C20H24N4O/c25-14-20(8-6-16-4-2-1-3-5-16)9-12-24(13-10-20)19-17-7-11-21-18(17)22-15-23-19/h1-5,7,11,15,25H,6,8-10,12-14H2,(H,21,22,23)
• InChIKey: DEMYDWOPRXDMFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(2-phenylethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl]methanol
• IUPAC Traditional name: [4-(2-phenylethyl)-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidin-4-yl]methanol
• Synonyms: [4-(2-phenylethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]methanol

CALCULATED PROPERTIES

JChem

• Polarizability: 38.369102 Å^3
• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 13.550644
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8967857
• LogD (pH = 7.4): 3.2027812
• Log P: 3.3980634
• Molar Refractivity: 100.7409 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 65.04 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 2
• Log P: 3.01
• LOG S: -4.22