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

• ChemBase编号: 492005
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(nc(ccn1)NC)N1CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)c1nccc(n1)NC)OC
• InChI: InChI=1S/C17H22N4O2/c1-18-16-6-8-19-17(20-16)21-9-7-12(11-21)14-10-13(22-2)4-5-15(14)23-3/h4-6,8,10,12H,7,9,11H2,1-3H3,(H,18,19,20)
• InChIKey: WSIUKDHNKVUNDX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.2664163
• LogD (pH = 7.4): 2.335219
• Log P: 2.4930327
• 摩尔折射率: 92.6382 cm^3
• 极化性: 33.84744 Å^3
• 极化表面积: 59.51 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: 3.21
• LOG S: -4.23
• 极化表面积: 59.51 Å^2
• 可自由旋转的化学键: 5