N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2-methylphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 820476
• 分子式: C19H22N4
• 平均质量: 306.40478
• 单一同位素质量: 306.18444672
• SMILES: n1c(nncc1c1c(C)cccc1)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: Cc1ccccc1c1cnnc(n1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H22N4/c1-13-4-2-3-5-17(13)18-12-21-23-19(22-18)20-9-8-16-11-14-6-7-15(16)10-14/h2-7,12,14-16H,8-11H2,1H3,(H,20,22,23)/t14-,15+,16-/m1/s1
• InChIKey: CAJCAOFGLGVJND-OWCLPIDISA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-{2-[(1S,2S,4S)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2-methylphenyl)-1,2,4-triazin-3-amine
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(2-methylphenyl)-1,2,4-triazin-3-amine

理论计算性质

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.58
• LOG S: -5.2
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5

JChem

• 质子供体: 1
• LogD (pH = 5.5): 3.5526114
• LogD (pH = 7.4): 3.552745
• Log P: 3.552747
• 摩尔折射率: 96.7644 cm^3
• 极化性: 36.431435 Å^3
• 极化表面积: 50.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.893302
• 质子受体: 4