2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine

• ChemBase编号: 382894
• 分子式: C20H24N6O2
• 平均质量: 380.44356
• 单一同位素质量: 380.19607404
• SMILES: c1(c2nc(N3CC(c4c(ccc(c4)OC)OC)CC3)ncc2C)ncnn1C
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)c1ncc(c(n1)c1ncnn1C)C)OC
• InChI: InChI=1S/C20H24N6O2/c1-13-10-21-20(24-18(13)19-22-12-23-25(19)2)26-8-7-14(11-26)16-9-15(27-3)5-6-17(16)28-4/h5-6,9-10,12,14H,7-8,11H2,1-4H3
• InChIKey: LIKVSLVRYRPWGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine
• IUPAC传统名: 2-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-5-methyl-4-(2-methyl-1,2,4-triazol-3-yl)pyrimidine
• 别名: 2-[3-(2,5-dimethoxyphenyl)-1-pyrrolidinyl]-5-methyl-4-(1-methyl-1H-1,2,4-triazol-5-yl)pyrimidine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 3.0909185
• LogD (pH = 7.4): 3.0911763
• Log P: 3.0911794
• 摩尔折射率: 129.9792 cm^3
• 极化性: 40.606182 Å^3
• 极化表面积: 78.19 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: 6
• 质子供体: 0
• Log P: 2.59
• LOG S: -4.18
• 极化表面积: 78.19 Å^2
• 可自由旋转的化学键: 5