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

• ChemBase ID: 453899
• Molecular Formular: C18H18N6
• Molecular Mass: 318.37572
• Monoisotopic Mass: 318.15929461
• SMILES: c1(nc2c([nH]1)cccc2)C1CN(c2c3c(ncn2)[nH]cc3)CCC1
• Canonical SMILES: c1ccc2c(c1)[nH]c(n2)C1CCCN(C1)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C18H18N6/c1-2-6-15-14(5-1)22-16(23-15)12-4-3-9-24(10-12)18-13-7-8-19-17(13)20-11-21-18/h1-2,5-8,11-12H,3-4,9-10H2,(H,22,23)(H,19,20,21)
• InChIKey: SZBSSTJENSEGKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.256128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0454577
• LogD (pH = 7.4): 2.846484
• Log P: 3.0533934
• Molar Refractivity: 93.4969 cm^3
• Polarizability: 36.54984 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.41
• LOG S: -4.69
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 2