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

• ChemBase ID: 408292
• Molecular Formular: C15H18N6
• Molecular Mass: 282.34362
• Monoisotopic Mass: 282.15929461
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(Cn2cncc2)CCC1
• Canonical SMILES: C1CC(Cn2cncc2)CN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C15H18N6/c1-2-12(8-20-7-5-16-11-20)9-21(6-1)15-13-3-4-17-14(13)18-10-19-15/h3-5,7,10-12H,1-2,6,8-9H2,(H,17,18,19)
• InChIKey: PMTQQOPQDIPHDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.562797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.396937
• LogD (pH = 7.4): 1.372705
• Log P: 1.6357069
• Molar Refractivity: 82.5952 cm^3
• Polarizability: 30.867235 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.98
• LOG S: -2.1
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 3