N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidin-2-amine

• ChemBase编号: 783016
• 分子式: C13H20N6
• 平均质量: 260.3381
• 单一同位素质量: 260.17494467
• SMILES: n1c(n(nc1C)CCCNc1ncc(cn1)CC)C
• Canonical SMILES: CCc1cnc(nc1)NCCCn1nc(nc1C)C
• InChI: InChI=1S/C13H20N6/c1-4-12-8-15-13(16-9-12)14-6-5-7-19-11(3)17-10(2)18-19/h8-9H,4-7H2,1-3H3,(H,14,15,16)
• InChIKey: WBHMPWDDFAJGJS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidin-2-amine
• IUPAC传统名: N-[3-(dimethyl-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidin-2-amine
• 别名: N-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)propyl]-5-ethylpyrimidin-2-amine

理论计算性质

JChem

• Acid pKa: 16.490456
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.3880152
• LogD (pH = 7.4): 1.3909943
• Log P: 1.3910325
• 摩尔折射率: 88.6013 cm^3
• 极化性: 27.78276 Å^3
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.16
• LOG S: -2.09
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 6