4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-7H-pyrrolo[2,3-d]pyrimidine

• ChemBase ID: 495581
• Molecular Formular: C12H12N6
• Molecular Mass: 240.26388
• Monoisotopic Mass: 240.11234441
• SMILES: c1(N2Cc3c([nH]cn3)CC2)c2c(ncn1)[nH]cc2
• Canonical SMILES: c1nc2c([nH]1)CCN(C2)c1ncnc2c1cc[nH]2
• InChI: InChI=1S/C12H12N6/c1-3-13-11-8(1)12(17-7-16-11)18-4-2-9-10(5-18)15-6-14-9/h1,3,6-7H,2,4-5H2,(H,14,15)(H,13,16,17)
• InChIKey: RNQMCOZOSONNRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-7H-pyrrolo[2,3-d]pyrimidine
• IUPAC Traditional name: 4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-yl}-7H-pyrrolo[2,3-d]pyrimidine
• Synonyms: 5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.921413
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6294522
• LogD (pH = 7.4): 0.3989822
• Log P: 0.63712406
• Molar Refractivity: 68.8462 cm^3
• Polarizability: 25.345655 Å^3
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.96
• LOG S: -1.78
• Polar Surface Area: 73.49 Å^2
• Rotatable Bonds: 1