N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 843020
• 分子式: C23H30N4O3
• 平均质量: 410.5093
• 单一同位素质量: 410.23179084
• SMILES: [C@H]12C([C@H](C1)CC=C2CCNc1nc(c2cc(c(c(c2)OC)OC)OC)cnn1)(C)C
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cnnc(n1)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
• InChI: InChI=1S/C23H30N4O3/c1-23(2)16-7-6-14(17(23)12-16)8-9-24-22-26-18(13-25-27-22)15-10-19(28-3)21(30-5)20(11-15)29-4/h6,10-11,13,16-17H,7-9,12H2,1-5H3,(H,24,26,27)/t16-,17-/m0/s1
• InChIKey: KANGWVPLANZEFJ-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine
• 别名: N-{2-[(1R,5S)-6,6-dimethylbicyclo[3.1.1]hept-2-en-2-yl]ethyl}-5-(3,4,5-trimethoxyphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.772498
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.1096063
• LogD (pH = 7.4): 3.1097186
• Log P: 3.10972
• 摩尔折射率: 119.8699 cm^3
• 极化性: 45.862602 Å^3
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 4.93
• LOG S: -5.67
• 极化表面积: 78.39 Å^2
• 可自由旋转的化学键: 5