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

• ChemBase编号: 348559
• 分子式: C15H20N4O3S
• 平均质量: 336.4093
• 单一同位素质量: 336.12561152
• SMILES: n1c(nncc1c1cc(c(c(c1)OC)OC)OC)NCCSC
• Canonical SMILES: CSCCNc1nncc(n1)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C15H20N4O3S/c1-20-12-7-10(8-13(21-2)14(12)22-3)11-9-17-19-15(18-11)16-5-6-23-4/h7-9H,5-6H2,1-4H3,(H,16,18,19)
• InChIKey: NZEUGYGENYBHJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(methylsulfanyl)ethyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(methylsulfanyl)ethyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• 别名: N-[2-(methylthio)ethyl]-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.601237
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.5738482
• LogD (pH = 7.4): 1.573959
• Log P: 1.5739607
• 摩尔折射率: 94.0051 cm^3
• 极化性: 35.89336 Å^3
• 极化表面积: 78.39 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: 6
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.8
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 4