5-ethyl-N,2-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 834787
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(ncc1CC)C)N(Cc1cc(no1)c1ncccc1)C
• Canonical SMILES: CCc1cnc(nc1N(Cc1onc(c1)c1ccccn1)C)C
• InChI: InChI=1S/C17H19N5O/c1-4-13-10-19-12(2)20-17(13)22(3)11-14-9-16(21-23-14)15-7-5-6-8-18-15/h5-10H,4,11H2,1-3H3
• InChIKey: YPDDVTMMIGTDGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N,2-dimethyl-N-{[3-(pyridin-2-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 5-ethyl-N,2-dimethyl-N-[(3-pyridin-2-ylisoxazol-5-yl)methyl]pyrimidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9240813
• LogD (pH = 7.4): 3.5469182
• Log P: 3.565637
• 摩尔折射率: 89.8984 cm^3
• 极化性: 34.36586 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: 5
• 质子供体: 0
• Log P: 2.85
• LOG S: -3.89
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5