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

• ChemBase编号: 554954
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: C1(C(C1)(C)C)(CNc1nc(c2c(OC)cccc2OC)cnn1)c1ccccc1
• Canonical SMILES: COc1cccc(c1c1cnnc(n1)NCC1(CC1(C)C)c1ccccc1)OC
• InChI: InChI=1S/C23H26N4O2/c1-22(2)14-23(22,16-9-6-5-7-10-16)15-24-21-26-17(13-25-27-21)20-18(28-3)11-8-12-19(20)29-4/h5-13H,14-15H2,1-4H3,(H,24,26,27)
• InChIKey: NQYJCFGNLYWTCE-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]-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(2,6-dimethoxyphenyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1,2,4-triazin-3-amine
• 别名: 5-(2,6-dimethoxyphenyl)-N-[(2,2-dimethyl-1-phenylcyclopropyl)methyl]-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 13.496983
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.818697
• LogD (pH = 7.4): 3.8187106
• Log P: 3.818711
• 摩尔折射率: 115.8748 cm^3
• 极化性: 44.64289 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: 4.78
• LOG S: -5.73
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5