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

• ChemBase编号: 786483
• 分子式: C21H25N7O2
• 平均质量: 407.4689
• 单一同位素质量: 407.20697308
• SMILES: c1(nc(oc1)CN1CCN(c2ncccn2)CC1)C(=O)NC(Cc1cnccc1)C
• Canonical SMILES: CC(NC(=O)c1coc(n1)CN1CCN(CC1)c1ncccn1)Cc1cccnc1
• InChI: InChI=1S/C21H25N7O2/c1-16(12-17-4-2-5-22-13-17)25-20(29)18-15-30-19(26-18)14-27-8-10-28(11-9-27)21-23-6-3-7-24-21/h2-7,13,15-16H,8-12,14H2,1H3,(H,25,29)
• InChIKey: YZXQINGKQZGSJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.36443
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.8339138
• LogD (pH = 7.4): 1.0914866
• Log P: 1.0954195
• 摩尔折射率: 113.0286 cm^3
• 极化性: 42.344315 Å^3
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.003
• LOG S: -2.74
• 极化表面积: 100.28 Å^2
• 可自由旋转的化学键: 7