5-(2,4-dimethoxyphenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,2,4-triazin-3-amine

• ChemBase编号: 855371
• 分子式: C22H26N6O3
• 平均质量: 422.48024
• 单一同位素质量: 422.20663872
• SMILES: n1c(c2c(cc(cc2)OC)OC)cnnc1NCC(N1CCOCC1)c1cnccc1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCC(c1cccnc1)N1CCOCC1
• InChI: InChI=1S/C22H26N6O3/c1-29-17-5-6-18(21(12-17)30-2)19-14-25-27-22(26-19)24-15-20(16-4-3-7-23-13-16)28-8-10-31-11-9-28/h3-7,12-14,20H,8-11,15H2,1-2H3,(H,24,26,27)
• InChIKey: POBGWLFERPIMKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,4-dimethoxyphenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,4-dimethoxyphenyl)-N-[2-(morpholin-4-yl)-2-(pyridin-3-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(2,4-dimethoxyphenyl)-N-[2-(4-morpholinyl)-2-(3-pyridinyl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.19394
• 质子受体: 9
• 质子供体: 1
• LogD (pH = 5.5): 0.70477945
• LogD (pH = 7.4): 1.2899041
• Log P: 1.3059746
• 摩尔折射率: 119.6355 cm^3
• 极化性: 46.017113 Å^3
• 极化表面积: 94.52 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 1
• Log P: 1.68
• LOG S: -2.04
• 极化表面积: 94.52 Å^2
• 可自由旋转的化学键: 6