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

• ChemBase ID: 319996
• Molecular Formular: C16H22N6
• Molecular Mass: 298.38608
• Monoisotopic Mass: 298.19059473
• SMILES: n1c(nc(cc1N1Cc2c([nH]cn2)CC1)CC)N1CCCC1
• Canonical SMILES: CCc1cc(nc(n1)N1CCCC1)N1CCc2c(C1)nc[nH]2
• InChI: InChI=1S/C16H22N6/c1-2-12-9-15(20-16(19-12)21-6-3-4-7-21)22-8-5-13-14(10-22)18-11-17-13/h9,11H,2-8,10H2,1H3,(H,17,18)
• InChIKey: DFJBKRRLFITYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.035462
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2293349
• LogD (pH = 7.4): 1.8308977
• Log P: 2.1954334
• Molar Refractivity: 88.9411 cm^3
• Polarizability: 32.18256 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: 3
• H Donor: 1
• Log P: 2.44
• LOG S: -3.46
• Polar Surface Area: 60.94 Å^2
• Rotatable Bonds: 3