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

• ChemBase编号: 630280
• 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)c1ccncc1)C
• Canonical SMILES: CCc1cnc(nc1N(Cc1onc(c1)c1ccncc1)C)C
• InChI: InChI=1S/C17H19N5O/c1-4-13-10-19-12(2)20-17(13)22(3)11-15-9-16(21-23-15)14-5-7-18-8-6-14/h5-10H,4,11H2,1-3H3
• InChIKey: QXTVLVCJFROGAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• IUPAC传统名: 5-ethyl-N,2-dimethyl-N-{[3-(pyridin-4-yl)-1,2-oxazol-5-yl]methyl}pyrimidin-4-amine
• 别名: 5-ethyl-N,2-dimethyl-N-[(3-pyridin-4-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): 2.532193
• LogD (pH = 7.4): 3.1597445
• Log P: 3.178524
• 摩尔折射率: 90.2704 cm^3
• 极化性: 34.357464 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