[(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine

• ChemBase编号: 625933
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(c(onc1C)C)CN(Cc1cnc(nc1)c1ncccc1)C
• Canonical SMILES: CN(Cc1c(C)noc1C)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C17H19N5O/c1-12-15(13(2)23-21-12)11-22(3)10-14-8-19-17(20-9-14)16-6-4-5-7-18-16/h4-9H,10-11H2,1-3H3
• InChIKey: CFPQHEJXDHBRBV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• IUPAC传统名: [(dimethyl-1,2-oxazol-4-yl)methyl](methyl){[2-(pyridin-2-yl)pyrimidin-5-yl]methyl}amine
• 别名: 1-(3,5-dimethylisoxazol-4-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): 0.716666
• LogD (pH = 7.4): 1.9337157
• Log P: 2.02969
• 摩尔折射率: 99.943 cm^3
• 极化性: 34.071953 Å^3
• 极化表面积: 67.94 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: 6
• 质子供体: 0
• Log P: 1.65
• LOG S: -1.86
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5