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

• ChemBase ID: 390615
• Molecular Formular: C16H21N7O2
• Molecular Mass: 343.38364
• Monoisotopic Mass: 343.17567295
• SMILES: C1(c2nc[nH]c2CCN1)C(=O)N1CCN(c2nc(ccn2)OC)CC1
• Canonical SMILES: COc1ccnc(n1)N1CCN(CC1)C(=O)C1NCCc2c1nc[nH]2
• InChI: InChI=1S/C16H21N7O2/c1-25-12-3-5-18-16(21-12)23-8-6-22(7-9-23)15(24)14-13-11(2-4-17-14)19-10-20-13/h3,5,10,14,17H,2,4,6-9H2,1H3,(H,19,20)
• InChIKey: DQTXBKIQZZJZGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.888797
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -1.5249127
• LogD (pH = 7.4): -0.3156327
• Log P: -0.20918606
• Molar Refractivity: 92.5674 cm^3
• Polarizability: 34.5972 Å^3
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.22
• LOG S: -2.83
• Polar Surface Area: 99.27 Å^2
• Rotatable Bonds: 3