3-(2,3-dimethoxyphenyl)-1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}pyrrolidine

• ChemBase编号: 708419
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(N2CC(c3c(c(OC)ccc3)OC)CC2)c2c(nc(n1)C)nccc2
• Canonical SMILES: COc1c(OC)cccc1C1CCN(C1)c1nc(C)nc2c1cccn2
• InChI: InChI=1S/C20H22N4O2/c1-13-22-19-16(7-5-10-21-19)20(23-13)24-11-9-14(12-24)15-6-4-8-17(25-2)18(15)26-3/h4-8,10,14H,9,11-12H2,1-3H3
• InChIKey: GGAUGJKAVPXYKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,3-dimethoxyphenyl)-1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}pyrrolidine
• IUPAC传统名: 3-(2,3-dimethoxyphenyl)-1-{2-methylpyrido[2,3-d]pyrimidin-4-yl}pyrrolidine
• 别名: 4-[3-(2,3-dimethoxyphenyl)pyrrolidin-1-yl]-2-methylpyrido[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.446135
• LogD (pH = 7.4): 3.4461832
• Log P: 3.446184
• 摩尔折射率: 102.6169 cm^3
• 极化性: 38.57545 Å^3
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.33
• LOG S: -5.15
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 4