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

• ChemBase编号: 837217
• 分子式: C20H22N6O2
• 平均质量: 378.42768
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• IUPAC传统名: 4-methyl-N-({2-[4-(pyridin-2-yl)piperazin-1-yl]pyridin-3-yl}methyl)-1,3-oxazole-5-carboxamide
• 别名: 4-methyl-N-({2-[4-(2-pyridinyl)-1-piperazinyl]-3-pyridinyl}methyl)-1,3-oxazole-5-carboxamide

理论计算性质

JChem

• Acid pKa: 12.021854
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.18160217
• LogD (pH = 7.4): 1.3001906
• Log P: 1.3651519
• 摩尔折射率: 107.1145 cm^3
• 极化性: 39.089935 Å^3
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.79
• LOG S: -5.22
• 极化表面积: 87.39 Å^2
• 可自由旋转的化学键: 5