5-(5-chloro-2-methoxypyridin-4-yl)-2,4-dimethoxypyrimidine

• ChemBase编号: 626308
• 分子式: C12H12ClN3O3
• 平均质量: 281.69498
• 单一同位素质量: 281.05671894
• SMILES: c1(c(nc(nc1)OC)OC)c1c(cnc(c1)OC)Cl
• Canonical SMILES: COc1ncc(c(c1)c1cnc(nc1OC)OC)Cl
• InChI: InChI=1S/C12H12ClN3O3/c1-17-10-4-7(9(13)6-14-10)8-5-15-12(19-3)16-11(8)18-2/h4-6H,1-3H3
• InChIKey: NQVAGDXIQSJZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(5-chloro-2-methoxypyridin-4-yl)-2,4-dimethoxypyrimidine
• IUPAC传统名: 5-(5-chloro-2-methoxypyridin-4-yl)-2,4-dimethoxypyrimidine
• 别名: 5-(5-chloro-2-methoxypyridin-4-yl)-2,4-dimethoxypyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.477888
• LogD (pH = 7.4): 2.4780188
• Log P: 2.4780204
• 摩尔折射率: 70.469 cm^3
• 极化性: 28.08466 Å^3
• 极化表面积: 66.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.66
• LOG S: -3.53
• 极化表面积: 66.36 Å^2
• 可自由旋转的化学键: 4