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

• ChemBase编号: 579802
• 分子式: C18H19N5
• 平均质量: 305.37696
• 单一同位素质量: 305.16404563
• SMILES: c1(nc(c2c(C)cccc2)cnn1)N(CCc1ncccc1)C
• Canonical SMILES: CN(c1nncc(n1)c1ccccc1C)CCc1ccccn1
• InChI: InChI=1S/C18H19N5/c1-14-7-3-4-9-16(14)17-13-20-22-18(21-17)23(2)12-10-15-8-5-6-11-19-15/h3-9,11,13H,10,12H2,1-2H3
• InChIKey: JQQLGPCHIZPAAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.9825392
• LogD (pH = 7.4): 3.2243147
• Log P: 3.2285779
• 摩尔折射率: 93.3985 cm^3
• 极化性: 35.68884 Å^3
• 极化表面积: 54.8 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: 4
• 质子供体: 0
• Log P: 2.71
• LOG S: -4.16
• 极化表面积: 54.8 Å^2
• 可自由旋转的化学键: 5