4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidine

• ChemBase编号: 849574
• 分子式: C17H21N3O3
• 平均质量: 315.36694
• 单一同位素质量: 315.15829155
• SMILES: N1(c2cc(ncn2)OC)CC(c2c(ccc(c2)OC)OC)CC1
• Canonical SMILES: COc1ccc(c(c1)C1CCN(C1)c1ncnc(c1)OC)OC
• InChI: InChI=1S/C17H21N3O3/c1-21-13-4-5-15(22-2)14(8-13)12-6-7-20(10-12)16-9-17(23-3)19-11-18-16/h4-5,8-9,11-12H,6-7,10H2,1-3H3
• InChIKey: ZWFVSPMQXMAIAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidine
• IUPAC传统名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidine
• 别名: 4-[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]-6-methoxypyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.7086575
• LogD (pH = 7.4): 2.777304
• Log P: 2.7782547
• 摩尔折射率: 89.2751 cm^3
• 极化性: 33.393806 Å^3
• 极化表面积: 56.71 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: 3.34
• LOG S: -4.35
• 极化表面积: 56.71 Å^2
• 可自由旋转的化学键: 5