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

• ChemBase编号: 862815
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCCC1OCCCC1
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCCC1CCCCO1
• InChI: InChI=1S/C19H26N4O4/c1-24-16-10-13(11-17(25-2)18(16)26-3)15-12-21-23-19(22-15)20-8-7-14-6-4-5-9-27-14/h10-12,14H,4-9H2,1-3H3,(H,20,22,23)
• InChIKey: BGHYFFHTDQECNB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.817303
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.7045944
• LogD (pH = 7.4): 1.7047074
• Log P: 1.7047089
• 摩尔折射率: 104.6003 cm^3
• 极化性: 40.16577 Å^3
• 极化表面积: 87.62 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: 7
• 质子供体: 1
• Log P: 2.64
• LOG S: -4.22
• 极化表面积: 87.62 Å^2
• 可自由旋转的化学键: 5