1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(pyridin-2-yl)piperazine

• ChemBase ID: 714255
• Molecular Formular: C16H20N6O
• Molecular Mass: 312.3696
• Monoisotopic Mass: 312.16985929
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(C1NCCc2c1nc[nH]2)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C16H20N6O/c23-16(15-14-12(4-6-18-15)19-11-20-14)22-9-7-21(8-10-22)13-3-1-2-5-17-13/h1-3,5,11,15,18H,4,6-10H2,(H,19,20)
• InChIKey: UQZMHSBTPFEABO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(pyridin-2-yl)piperazine
• IUPAC Traditional name: 1-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine-4-carbonyl}-4-(pyridin-2-yl)piperazine
• Synonyms: 4-{[4-(2-pyridinyl)-1-piperazinyl]carbonyl}-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888797
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.1598508
• LogD (pH = 7.4): -0.17221346
• Log P: -0.024462882
• Molar Refractivity: 87.337 cm^3
• Polarizability: 32.91902 Å^3
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -1.4
• LOG S: -1.59
• Polar Surface Area: 77.15 Å^2
• Rotatable Bonds: 2