5-(4-cyclohexylphenyl)-N-(1,4-dioxan-2-ylmethyl)-1,2,4-triazin-3-amine

• ChemBase编号: 392869
• 分子式: C20H26N4O2
• 平均质量: 354.44604
• 单一同位素质量: 354.20557609
• SMILES: n1c(nncc1c1ccc(cc1)C1CCCCC1)NCC1OCCOC1
• Canonical SMILES: C1CCC(CC1)c1ccc(cc1)c1cnnc(n1)NCC1COCCO1
• InChI: InChI=1S/C20H26N4O2/c1-2-4-15(5-3-1)16-6-8-17(9-7-16)19-13-22-24-20(23-19)21-12-18-14-25-10-11-26-18/h6-9,13,15,18H,1-5,10-12,14H2,(H,21,23,24)
• InChIKey: KOFTUSWARBZARV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-cyclohexylphenyl)-N-(1,4-dioxan-2-ylmethyl)-1,2,4-triazin-3-amine
• IUPAC传统名: 5-(4-cyclohexylphenyl)-N-(1,4-dioxan-2-ylmethyl)-1,2,4-triazin-3-amine
• 别名: 5-(4-cyclohexylphenyl)-N-(1,4-dioxan-2-ylmethyl)-1,2,4-triazin-3-amine

理论计算性质

JChem

• Acid pKa: 12.78704
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.1637433
• LogD (pH = 7.4): 3.1638823
• Log P: 3.1638856
• 摩尔折射率: 103.4694 cm^3
• 极化性: 39.852924 Å^3
• 极化表面积: 69.16 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: 4.09
• LOG S: -4.85
• 极化表面积: 69.16 Å^2
• 可自由旋转的化学键: 5