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

• ChemBase编号: 654095
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: c1(nc(c2cc(c(cc2)OC)OC)cnn1)N(CCC1CCOCC1)C
• Canonical SMILES: COc1cc(ccc1OC)c1cnnc(n1)N(CCC1CCOCC1)C
• InChI: InChI=1S/C19H26N4O3/c1-23(9-6-14-7-10-26-11-8-14)19-21-16(13-20-22-19)15-4-5-17(24-2)18(12-15)25-3/h4-5,12-14H,6-11H2,1-3H3
• InChIKey: CIZRKTLDRUGCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(oxan-4-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(tetrahydro-2H-pyran-4-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3628154
• LogD (pH = 7.4): 2.3629289
• Log P: 2.3629303
• 摩尔折射率: 102.6223 cm^3
• 极化性: 39.478203 Å^3
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.0
• 极化表面积: 69.6 Å^2
• 可自由旋转的化学键: 5