5-(2,6-dimethoxyphenyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-N-methyl-1,2,4-triazin-3-amine

• ChemBase编号: 620350
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: C1(C(C1)(C)C)(CN(c1nc(c2c(OC)cccc2OC)cnn1)C)c1ccccc1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)N(CC1(CC1(C)C)c1ccccc1)C)OC
• InChI: InChI=1S/C24H28N4O2/c1-23(2)15-24(23,17-10-7-6-8-11-17)16-28(3)22-26-18(14-25-27-22)21-19(29-4)12-9-13-20(21)30-5/h6-14H,15-16H2,1-5H3
• InChIKey: WDOWHHGLRUGYAM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.4539614
• LogD (pH = 7.4): 4.4539766
• Log P: 4.4539766
• 摩尔折射率: 120.1096 cm^3
• 极化性: 46.487362 Å^3
• 极化表面积: 60.37 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: 0
• Log P: 4.76
• LOG S: -5.14
• 极化表面积: 60.37 Å^2
• 可自由旋转的化学键: 5