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

• ChemBase编号: 712223
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c1(c2nc(N3CC(c4c(c(OC)ccc4)OC)CC3)ncc2C)cn(nc1)C
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)c1ncc(c(n1)c1cnn(c1)C)C
• InChI: InChI=1S/C21H25N5O2/c1-14-10-22-21(24-19(14)16-11-23-25(2)12-16)26-9-8-15(13-26)17-6-5-7-18(27-3)20(17)28-4/h5-7,10-12,15H,8-9,13H2,1-4H3
• InChIKey: DXIPZZRGPWFERP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3991194
• LogD (pH = 7.4): 3.4001412
• Log P: 3.400154
• 摩尔折射率: 120.8397 cm^3
• 极化性: 42.158184 Å^3
• 极化表面积: 65.3 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: 2.65
• LOG S: -4.23
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5