5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase ID: 418416
• Molecular Formular: C15H20N6
• Molecular Mass: 284.3595
• Monoisotopic Mass: 284.17494467
• SMILES: c12c([nH]cn1)CCN(C2)Cc1cnc(nc1)N1CCCC1
• Canonical SMILES: C1CCN(C1)c1ncc(cn1)CN1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C15H20N6/c1-2-5-21(4-1)15-16-7-12(8-17-15)9-20-6-3-13-14(10-20)19-11-18-13/h7-8,11H,1-6,9-10H2,(H,18,19)
• InChIKey: HLLCBPLRXZUPSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC Traditional name: 5-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}-2-(pyrrolidin-1-yl)pyrimidine
• Synonyms: 5-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.0442705
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2618974
• LogD (pH = 7.4): 0.32187033
• Log P: 0.6024227
• Molar Refractivity: 83.5233 cm^3
• Polarizability: 30.80493 Å^3
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.41
• LOG S: -0.62
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3