5-(2-methylphenyl)-N-[1-(3-methylpyridin-2-yl)propan-2-yl]-1,2,4-triazin-3-amine

• ChemBase编号: 782202
• 分子式: C19H21N5
• 平均质量: 319.40354
• 单一同位素质量: 319.1796957
• SMILES: c1(nc(c2c(C)cccc2)cnn1)NC(Cc1ncccc1C)C
• Canonical SMILES: CC(Cc1ncccc1C)Nc1nncc(n1)c1ccccc1C
• InChI: InChI=1S/C19H21N5/c1-13-7-4-5-9-16(13)18-12-21-24-19(23-18)22-15(3)11-17-14(2)8-6-10-20-17/h4-10,12,15H,11H2,1-3H3,(H,22,23,24)
• InChIKey: PWUOHEWRVXQYSJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.416788
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0468013
• LogD (pH = 7.4): 3.511706
• Log P: 3.5233085
• 摩尔折射率: 98.6237 cm^3
• 极化性: 37.45559 Å^3
• 极化表面积: 63.59 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: 1
• Log P: 3.49
• LOG S: -4.72
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 5