5-{[3-(2,5-dimethoxyphenyl)pyrrolidin-1-yl]methyl}-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 434376
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(ncc(CN2CC(c3c(ccc(c3)OC)OC)CC2)cn1)N1CCCC1
• Canonical SMILES: COc1ccc(cc1C1CCN(C1)Cc1cnc(nc1)N1CCCC1)OC
• InChI: InChI=1S/C21H28N4O2/c1-26-18-5-6-20(27-2)19(11-18)17-7-10-24(15-17)14-16-12-22-21(23-13-16)25-8-3-4-9-25/h5-6,11-13,17H,3-4,7-10,14-15H2,1-2H3
• InChIKey: ITFPJAXMYNOAEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.21052139
• LogD (pH = 7.4): 1.9826791
• Log P: 2.7729914
• 摩尔折射率: 108.2146 cm^3
• 极化性: 40.867702 Å^3
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.72
• LOG S: -3.2
• 极化表面积: 50.72 Å^2
• 可自由旋转的化学键: 6