5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 517840
• 分子式: C16H15N5
• 平均质量: 277.3238
• 单一同位素质量: 277.13274551
• SMILES: n1c(nncc1c1c(C)cccc1)NCc1cnccc1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCc1cccnc1
• InChI: InChI=1S/C16H15N5/c1-12-5-2-3-7-14(12)15-11-19-21-16(20-15)18-10-13-6-4-8-17-9-13/h2-9,11H,10H2,1H3,(H,18,20,21)
• InChIKey: FWRMRUOCDSVAHN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2-methylphenyl)-N-(pyridin-3-ylmethyl)-1,2,4-triazin-3-amine
• 别名: 5-(2-methylphenyl)-N-(3-pyridinylmethyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.815082
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2021778
• LogD (pH = 7.4): 2.2738106
• Log P: 2.2748275
• 摩尔折射率: 84.9865 cm^3
• 极化性: 32.072773 Å^3
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.08
• LOG S: -3.92
• 极化表面积: 63.59 Å^2
• 可自由旋转的化学键: 4