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

• ChemBase编号: 380504
• 分子式: C19H22N4O
• 平均质量: 322.40418
• 单一同位素质量: 322.17936134
• SMILES: n1c(nncc1c1cc(OC)ccc1)NCC[C@H]1[C@H]2C=C[C@H](C2)C1
• Canonical SMILES: COc1cccc(c1)c1cnnc(n1)NCC[C@@H]1C[C@H]2C[C@@H]1C=C2
• InChI: InChI=1S/C19H22N4O/c1-24-17-4-2-3-16(11-17)18-12-21-23-19(22-18)20-8-7-15-10-13-5-6-14(15)9-13/h2-6,11-15H,7-10H2,1H3,(H,20,22,23)/t13-,14+,15-/m1/s1
• InChIKey: DJZIJZMZYWWRQG-QLFBSQMISA-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-(3-methoxyphenyl)-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-(3-methoxyphenyl)-1,2,4-triazin-3-amine
• 别名: N-{2-[(1S*,2S*,4S*)-bicyclo[2.2.1]hept-5-en-2-yl]ethyl}-5-(3-methoxyphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.888887
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8815458
• LogD (pH = 7.4): 2.8816528
• Log P: 2.8816543
• 摩尔折射率: 98.1864 cm^3
• 极化性: 37.1581 Å^3
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.45
• LOG S: -4.66
• 极化表面积: 59.93 Å^2
• 可自由旋转的化学键: 5