4-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide

• ChemBase ID: 837217
• Molecular Formular: C20H22N6O2
• Molecular Mass: 378.42768
• Monoisotopic Mass: 378.18042397
• SMILES: c1(C(=O)NCc2c(N3CCN(c4ncccc4)CC3)nccc2)c(nco1)C
• Canonical SMILES: O=C(c1ocnc1C)NCc1cccnc1N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C20H22N6O2/c1-15-18(28-14-24-15)20(27)23-13-16-5-4-8-22-19(16)26-11-9-25(10-12-26)17-6-2-3-7-21-17/h2-8,14H,9-13H2,1H3,(H,23,27)
• InChIKey: MBQTXYVBPMAROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC Traditional name: 4-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• Synonyms: 4-methyl-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-1,3-oxazole-5-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.021854
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.18160217
• LogD (pH = 7.4): 1.3001906
• Log P: 1.3651519
• Molar Refractivity: 107.1145 cm^3
• Polarizability: 39.089935 Å^3
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.79
• LOG S: -5.22
• Polar Surface Area: 87.39 Å^2
• Rotatable Bonds: 5