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

• ChemBase ID: 789695
• Molecular Formular: C21H22N6
• Molecular Mass: 358.43958
• Monoisotopic Mass: 358.19059473
• SMILES: c1(c2c(ncn1)[nH]cc2)N1CC(c2n(ccn2)Cc2ccccc2)CCC1
• Canonical SMILES: c1ccc(cc1)Cn1ccnc1C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C21H22N6/c1-2-5-16(6-3-1)13-27-12-10-23-20(27)17-7-4-11-26(14-17)21-18-8-9-22-19(18)24-15-25-21/h1-3,5-6,8-10,12,15,17H,4,7,11,13-14H2,(H,22,24,25)
• InChIKey: VCZWRMPDEOVAIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5626135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1810721
• LogD (pH = 7.4): 3.2989957
• Log P: 3.5968144
• Molar Refractivity: 107.0505 cm^3
• Polarizability: 40.390892 Å^3
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.52
• LOG S: -3.97
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 4