N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine

• ChemBase编号: 359803
• 分子式: C13H18N6
• 平均质量: 258.32222
• 单一同位素质量: 258.15929461
• SMILES: n1(c(nnc1)CNc1ncccn1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)n1cnnc1CNc1ncccn1
• InChI: InChI=1S/C13H18N6/c1-2-5-11(6-3-1)19-10-17-18-12(19)9-16-13-14-7-4-8-15-13/h4,7-8,10-11H,1-3,5-6,9H2,(H,14,15,16)
• InChIKey: OEUACRWTFINOGV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine
• IUPAC传统名: N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine
• 别名: N-[(4-cyclohexyl-4H-1,2,4-triazol-3-yl)methyl]pyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 13.481608
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.9399155
• LogD (pH = 7.4): 0.9429252
• Log P: 0.9429641
• 摩尔折射率: 75.8836 cm^3
• 极化性: 27.298777 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.59
• LOG S: -2.71
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 4