4-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,6-dimethylpyrimidin-2-amine

• ChemBase编号: 439355
• 分子式: C19H19N5O3
• 平均质量: 365.38586
• 单一同位素质量: 365.14878949
• SMILES: c12c(noc2CCN(c2nc(nc(c2)C)NC)C1)c1cc2c(OCO2)cc1
• Canonical SMILES: CNc1nc(C)cc(n1)N1CCc2c(C1)c(no2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C19H19N5O3/c1-11-7-17(22-19(20-2)21-11)24-6-5-14-13(9-24)18(23-27-14)12-3-4-15-16(8-12)26-10-25-15/h3-4,7-8H,5-6,9-10H2,1-2H3,(H,20,21,22)
• InChIKey: YLZAMQHQKFYIGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2H-1,3-benzodioxol-5-yl)-4H,5H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,6-dimethylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(2H-1,3-benzodioxol-5-yl)-4H,6H,7H-[1,2]oxazolo[4,5-c]pyridin-5-yl]-N,6-dimethylpyrimidin-2-amine
• 别名: 4-[3-(1,3-benzodioxol-5-yl)-6,7-dihydroisoxazolo[4,5-c]pyridin-5(4H)-yl]-N,6-dimethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.99014
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.7173692
• LogD (pH = 7.4): 1.953273
• Log P: 2.511687
• 摩尔折射率: 102.0789 cm^3
• 极化性: 38.136345 Å^3
• 极化表面积: 85.54 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.52
• LOG S: -3.16
• 极化表面积: 85.54 Å^2
• 可自由旋转的化学键: 3