5-(2,6-dimethoxyphenyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1,2,4-triazin-3-amine

• ChemBase编号: 572948
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCC1(N(C)C)CCCCC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCC1(CCCCC1)N(C)C)OC
• InChI: InChI=1S/C20H29N5O2/c1-25(2)20(11-6-5-7-12-20)14-21-19-23-15(13-22-24-19)18-16(26-3)9-8-10-17(18)27-4/h8-10,13H,5-7,11-12,14H2,1-4H3,(H,21,23,24)
• InChIKey: UHTJQVFNXMPMAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-{[1-(dimethylamino)cyclohexyl]methyl}-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.201807
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.7181544
• LogD (pH = 7.4): 0.5211074
• Log P: 2.6809466
• 摩尔折射率: 109.3389 cm^3
• 极化性: 42.1677 Å^3
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 3.18
• LOG S: -3.45
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 4