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

• ChemBase编号: 692879
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: c1(ncc(CN2CC(c3c(c(OC)ccc3)OC)CC2)cn1)c1ncccc1
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)Cc1cnc(nc1)c1ccccn1
• InChI: InChI=1S/C22H24N4O2/c1-27-20-8-5-6-18(21(20)28-2)17-9-11-26(15-17)14-16-12-24-22(25-13-16)19-7-3-4-10-23-19/h3-8,10,12-13,17H,9,11,14-15H2,1-2H3
• InChIKey: IEUJWVYNWAOFEC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.17575292
• LogD (pH = 7.4): 1.9635305
• Log P: 3.0043423
• 摩尔折射率: 119.1812 cm^3
• 极化性: 42.48956 Å^3
• 极化表面积: 60.37 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: 6
• 质子供体: 0
• Log P: 2.31
• LOG S: -2.91
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 6