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

• ChemBase编号: 324978
• 分子式: C16H17N5O2
• 平均质量: 311.33848
• 单一同位素质量: 311.13822481
• SMILES: n1c(N(Cc2cc(no2)c2ccncc2)C)nccc1OCC
• Canonical SMILES: CCOc1ccnc(n1)N(Cc1onc(c1)c1ccncc1)C
• InChI: InChI=1S/C16H17N5O2/c1-3-22-15-6-9-18-16(19-15)21(2)11-13-10-14(20-23-13)12-4-7-17-8-5-12/h4-10H,3,11H2,1-2H3
• InChIKey: OMWDARGYZBHXRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4058857
• LogD (pH = 7.4): 2.4539382
• Log P: 2.4545825
• 摩尔折射率: 87.1616 cm^3
• 极化性: 33.35314 Å^3
• 极化表面积: 77.17 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: 2.59
• LOG S: -3.68
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6