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

• ChemBase编号: 789511
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: c1(c(n(nc1)C)C)C(Nc1nc(c2c(OC)cccc2OC)cnn1)C
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NC(c1cnn(c1C)C)C)OC
• InChI: InChI=1S/C18H22N6O2/c1-11(13-9-20-24(3)12(13)2)21-18-22-14(10-19-23-18)17-15(25-4)7-6-8-16(17)26-5/h6-11H,1-5H3,(H,21,22,23)
• InChIKey: KBSXUKWMRZKJJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-[1-(1,5-dimethylpyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-[1-(1,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.07386
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 1.7074919
• LogD (pH = 7.4): 1.7077205
• Log P: 1.7077323
• 摩尔折射率: 113.5005 cm^3
• 极化性: 38.397907 Å^3
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.04
• LOG S: -4.6
• 极化表面积: 86.98 Å^2
• 可自由旋转的化学键: 4