N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 343788
• 分子式: C18H20N6
• 平均质量: 320.3916
• 单一同位素质量: 320.17494467
• SMILES: n1c(nncc1c1c(C)cccc1)NCCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1cc(C)nc(n1)CCNc1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C18H20N6/c1-12-6-4-5-7-15(12)16-11-20-24-18(23-16)19-9-8-17-21-13(2)10-14(3)22-17/h4-7,10-11H,8-9H2,1-3H3,(H,19,23,24)
• InChIKey: YHWWVWGQNCYICP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(4,6-dimethylpyrimidin-2-yl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• 别名: N-[2-(4,6-dimethyl-2-pyrimidinyl)ethyl]-5-(2-methylphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.672317
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.4377086
• LogD (pH = 7.4): 2.4493306
• Log P: 2.449481
• 摩尔折射率: 97.2008 cm^3
• 极化性: 36.461273 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.77
• LOG S: -5.21
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5