2-ethyl-N,6-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine

• ChemBase编号: 853514
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(nc(c1)C)CC)N(Cc1cc(no1)c1cnccc1)C
• Canonical SMILES: CCc1nc(cc(n1)C)N(Cc1onc(c1)c1cccnc1)C
• InChI: InChI=1S/C17H19N5O/c1-4-16-19-12(2)8-17(20-16)22(3)11-14-9-15(21-23-14)13-6-5-7-18-10-13/h5-10H,4,11H2,1-3H3
• InChIKey: ZPDLHVLYVWZLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N,6-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 2-ethyl-N,6-dimethyl-N-{[3-(pyridin-3-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 2-ethyl-N,6-dimethyl-N-[(3-pyridin-3-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): 1.7848904
• LogD (pH = 7.4): 3.0084186
• Log P: 3.1081758
• 摩尔折射率: 89.8466 cm^3
• 极化性: 34.358242 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: 2.64
• LOG S: -3.71
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 5