3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine

• ChemBase ID: 579238
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C17H22N6O/c1-24-10-9-22-8-6-19-16(22)13-3-2-7-23(11-13)17-14-4-5-18-15(14)20-12-21-17/h4-6,8,12-13H,2-3,7,9-11H2,1H3,(H,18,20,21)
• InChIKey: LNLKOTCWNRMTDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• IUPAC Traditional name: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-{7H-pyrrolo[2,3-d]pyrimidin-4-yl}piperidine
• Synonyms: 4-{3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-piperidinyl}-7H-pyrrolo[2,3-d]pyrimidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562614
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5960862
• LogD (pH = 7.4): 1.5233253
• Log P: 1.8253658
• Molar Refractivity: 93.4814 cm^3
• Polarizability: 35.168037 Å^3
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.76
• LOG S: -2.23
• Polar Surface Area: 71.86 Å^2
• Rotatable Bonds: 5