[(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 738278
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(onc(c1)CC)CN(Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CCc1noc(c1)CN(Cc1cnc(nc1)c1ccccn1)C
• InChI: InChI=1S/C17H19N5O/c1-3-14-8-15(23-21-14)12-22(2)11-13-9-19-17(20-10-13)16-6-4-5-7-18-16/h4-10H,3,11-12H2,1-2H3
• InChIKey: SGMYGUDXOGUEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(3-ethyl-1,2-oxazol-5-yl)methyl](methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(3-ethylisoxazol-5-yl)-N-methyl-N-[(2-pyridin-2-ylpyrimidin-5-yl)methyl]methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2886294
• LogD (pH = 7.4): 2.3371954
• Log P: 2.3977625
• 摩尔折射率: 99.2977 cm^3
• 极化性: 34.15008 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.72
• LOG S: -1.92
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 6