5-(4-cyclohexylphenyl)-N-[(4,6-dimethylpyrimidin-2-yl)methyl]-1,2,4-triazin-3-amine

• ChemBase编号: 816565
• 分子式: C22H26N6
• 平均质量: 374.48204
• 单一同位素质量: 374.22189486
• SMILES: n1c(nncc1c1ccc(cc1)C1CCCCC1)NCc1nc(cc(n1)C)C
• Canonical SMILES: Cc1nc(CNc2nncc(n2)c2ccc(cc2)C2CCCCC2)nc(c1)C
• InChI: InChI=1S/C22H26N6/c1-15-12-16(2)26-21(25-15)14-23-22-27-20(13-24-28-22)19-10-8-18(9-11-19)17-6-4-3-5-7-17/h8-13,17H,3-7,14H2,1-2H3,(H,23,27,28)
• InChIKey: ASQAJIWRGZSHTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.02115
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.7770188
• LogD (pH = 7.4): 3.7770512
• Log P: 3.777154
• 摩尔折射率: 113.6518 cm^3
• 极化性: 43.17951 Å^3
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.54
• LOG S: -6.94
• 极化表面积: 76.48 Å^2
• 可自由旋转的化学键: 5