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

• ChemBase编号: 628643
• 分子式: C19H24N4O2
• 平均质量: 340.41946
• 单一同位素质量: 340.18992603
• SMILES: n1c(c2c(cc(cc2)OC)OC)cnnc1NCCC1=CCCCC1
• Canonical SMILES: COc1cc(OC)ccc1c1cnnc(n1)NCCC1=CCCCC1
• InChI: InChI=1S/C19H24N4O2/c1-24-15-8-9-16(18(12-15)25-2)17-13-21-23-19(22-17)20-11-10-14-6-4-3-5-7-14/h6,8-9,12-13H,3-5,7,10-11H2,1-2H3,(H,20,22,23)
• InChIKey: OYQFXDYGUPDPKS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.743333
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.0145252
• LogD (pH = 7.4): 3.0145807
• Log P: 3.0145814
• 摩尔折射率: 101.689 cm^3
• 极化性: 38.552547 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: 4.21
• LOG S: -4.67
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5