5-(2,6-dimethoxyphenyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 604094
• 分子式: C21H19N5O2S
• 平均质量: 405.47286
• 单一同位素质量: 405.12594587
• SMILES: c1(c2c(OC)cccc2OC)nc(nnc1)NCc1c(ncs1)c1ccccc1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCc1scnc1c1ccccc1)OC
• InChI: InChI=1S/C21H19N5O2S/c1-27-16-9-6-10-17(28-2)19(16)15-11-24-26-21(25-15)22-12-18-20(23-13-29-18)14-7-4-3-5-8-14/h3-11,13H,12H2,1-2H3,(H,22,25,26)
• InChIKey: OBNAHZLHWZRYMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,6-dimethoxyphenyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-[(4-phenyl-1,3-thiazol-5-yl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.145161
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.488001
• LogD (pH = 7.4): 3.488036
• Log P: 3.4880438
• 摩尔折射率: 114.7853 cm^3
• 极化性: 44.95431 Å^3
• 极化表面积: 82.05 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: 2.54
• LOG S: -5.71
• 极化表面积: 82.05 Å^2
• 可自由旋转的化学键: 5