4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-5-ethylpyrimidin-2-amine

• ChemBase编号: 434097
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(nc(ncc1CC)N)N1CC(c2c(c(OC)ccc2)OC)CC1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)c1nc(N)ncc1CC
• InChI: InChI=1S/C18H24N4O2/c1-4-12-10-20-18(19)21-17(12)22-9-8-13(11-22)14-6-5-7-15(23-2)16(14)24-3/h5-7,10,13H,4,8-9,11H2,1-3H3,(H2,19,20,21)
• InChIKey: QWPJOKPMDFTBHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-5-ethylpyrimidin-2-amine
• IUPAC传统名: 4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-5-ethylpyrimidin-2-amine
• 别名: 4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-5-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 17.561956
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9306697
• LogD (pH = 7.4): 2.9969842
• Log P: 3.1493187
• 摩尔折射率: 96.787 cm^3
• 极化性: 35.61265 Å^3
• 极化表面积: 73.5 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.37
• 极化表面积: 73.5 Å^2
• 可自由旋转的化学键: 5