N-{1-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-methoxybenzamide

• ChemBase ID: 328448
• Molecular Formular: C23H26N6O3
• Molecular Mass: 434.49094
• Monoisotopic Mass: 434.20663872
• SMILES: c1(n(ncc1)C1CCN(C(=O)c2nc(nc(c2)C)C)CC1)NC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)c1cc(C)nc(n1)C
• InChI: InChI=1S/C23H26N6O3/c1-15-14-20(26-16(2)25-15)23(31)28-12-9-18(10-13-28)29-21(8-11-24-29)27-22(30)17-4-6-19(32-3)7-5-17/h4-8,11,14,18H,9-10,12-13H2,1-3H3,(H,27,30)
• InChIKey: QHUWYGUXAXJBCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{1-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]-1H-pyrazol-5-yl}-4-methoxybenzamide
• IUPAC Traditional name: N-{2-[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-4-yl]pyrazol-3-yl}-4-methoxybenzamide
• Synonyms: N-(1-{1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-4-piperidinyl}-1H-pyrazol-5-yl)-4-methoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.8144455
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4006194
• LogD (pH = 7.4): 1.4007919
• Log P: 1.4007943
• Molar Refractivity: 132.1124 cm^3
• Polarizability: 44.951218 Å^3
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.68
• LOG S: -5.95
• Polar Surface Area: 102.24 Å^2
• Rotatable Bonds: 4