5-(2,4-dimethoxyphenyl)-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,2,4-triazine

• ChemBase编号: 346153
• 分子式: C21H24N6O2
• 平均质量: 392.45426
• 单一同位素质量: 392.19607404
• SMILES: c1(nc(c2c(cc(cc2)OC)OC)cnn1)N1CCN(Cc2ncccc2)CC1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)N1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C21H24N6O2/c1-28-17-6-7-18(20(13-17)29-2)19-14-23-25-21(24-19)27-11-9-26(10-12-27)15-16-5-3-4-8-22-16/h3-8,13-14H,9-12,15H2,1-2H3
• InChIKey: CEJQGJFHFBJGCA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethoxyphenyl)-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,2,4-triazine
• IUPAC传统名: 5-(2,4-dimethoxyphenyl)-3-[4-(pyridin-2-ylmethyl)piperazin-1-yl]-1,2,4-triazine
• 别名: 5-(2,4-dimethoxyphenyl)-3-[4-(2-pyridinylmethyl)-1-piperazinyl]-1,2,4-triazine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 1.216885
• LogD (pH = 7.4): 1.9822578
• Log P: 2.0099206
• 摩尔折射率: 112.6344 cm^3
• 极化性: 43.485157 Å^3
• 极化表面积: 76.5 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: 7
• 质子供体: 0
• Log P: 1.0
• LOG S: -2.25
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 4