6-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine

• ChemBase编号: 583573
• 分子式: C17H19N5O
• 平均质量: 309.36566
• 单一同位素质量: 309.15896025
• SMILES: c1(nc(cc(n1)C)NCc1onc(c1)CCC)c1cnccc1
• Canonical SMILES: CCCc1noc(c1)CNc1cc(C)nc(n1)c1cccnc1
• InChI: InChI=1S/C17H19N5O/c1-3-5-14-9-15(23-22-14)11-19-16-8-12(2)20-17(21-16)13-6-4-7-18-10-13/h4,6-10H,3,5,11H2,1-2H3,(H,19,20,21)
• InChIKey: ALGWBUDSMIUWIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• IUPAC传统名: 6-methyl-N-[(3-propyl-1,2-oxazol-5-yl)methyl]-2-(pyridin-3-yl)pyrimidin-4-amine
• 别名: 6-methyl-N-[(3-propylisoxazol-5-yl)methyl]-2-pyridin-3-ylpyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.459393
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3771634
• LogD (pH = 7.4): 2.87071
• Log P: 2.8826234
• 摩尔折射率: 100.8268 cm^3
• 极化性: 33.676403 Å^3
• 极化表面积: 76.73 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: 5
• 质子供体: 1
• Log P: 2.49
• LOG S: -3.58
• 极化表面积: 76.73 Å^2
• 可自由旋转的化学键: 6