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

• ChemBase编号: 670566
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCCN1c2c(CCC1)cccc2
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCCN1CCCc2c1cccc2)OC
• InChI: InChI=1S/C22H25N5O2/c1-28-19-10-5-11-20(29-2)21(19)17-15-24-26-22(25-17)23-12-14-27-13-6-8-16-7-3-4-9-18(16)27/h3-5,7,9-11,15H,6,8,12-14H2,1-2H3,(H,23,25,26)
• InChIKey: HCEUBYHJVFCYJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-[2-(1,2,3,4-tetrahydroquinolin-1-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: N-[2-(3,4-dihydro-2H-quinolin-1-yl)ethyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine
• 别名: N-[2-(3,4-dihydro-1(2H)-quinolinyl)ethyl]-5-(2,6-dimethoxyphenyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.409305
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.3147485
• LogD (pH = 7.4): 3.3332434
• Log P: 3.3334846
• 摩尔折射率: 116.8442 cm^3
• 极化性: 43.93277 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: 5
• 质子供体: 1
• Log P: 3.72
• LOG S: -5.39
• 极化表面积: 72.4 Å^2
• 可自由旋转的化学键: 5