N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

• ChemBase编号: 342911
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCCC1=CCCCC1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCCC1=CCCCC1)OC
• InChI: InChI=1S/C19H24N4O2/c1-24-16-9-6-10-17(25-2)18(16)15-13-21-23-19(22-15)20-12-11-14-7-4-3-5-8-14/h6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,20,22,23)
• InChIKey: JYRSPUNHEREEKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(cyclohex-1-en-1-yl)ethyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• 别名: N-[2-(1-cyclohexen-1-yl)ethyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.698754
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0145671
• LogD (pH = 7.4): 3.0145812
• Log P: 3.0145814
• 摩尔折射率: 101.689 cm^3
• 极化性: 38.559364 Å^3
• 极化表面积: 69.16 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: 5
• 质子供体: 1
• Log P: 3.65
• LOG S: -4.86
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5