5-[1-(2,5-dimethoxyphenyl)-1H-imidazol-2-yl]-2-(pyrrolidin-1-yl)pyrimidine

• ChemBase编号: 573006
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1(c(c2cnc(nc2)N2CCCC2)ncc1)c1cc(ccc1OC)OC
• Canonical SMILES: COc1ccc(cc1n1ccnc1c1cnc(nc1)N1CCCC1)OC
• InChI: InChI=1S/C19H21N5O2/c1-25-15-5-6-17(26-2)16(11-15)24-10-7-20-18(24)14-12-21-19(22-13-14)23-8-3-4-9-23/h5-7,10-13H,3-4,8-9H2,1-2H3
• InChIKey: FYNAYBICROUZKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,5-dimethoxyphenyl)-1H-imidazol-2-yl]-2-(pyrrolidin-1-yl)pyrimidine
• IUPAC传统名: 5-[1-(2,5-dimethoxyphenyl)imidazol-2-yl]-2-(pyrrolidin-1-yl)pyrimidine
• 别名: 5-[1-(2,5-dimethoxyphenyl)-1H-imidazol-2-yl]-2-pyrrolidin-1-ylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.4527228
• LogD (pH = 7.4): 2.710081
• Log P: 2.714955
• 摩尔折射率: 120.6143 cm^3
• 极化性: 38.71043 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: 4.13
• LOG S: -5.29
• 极化表面积: 65.3 Å^2
• 可自由旋转的化学键: 5