N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine

• ChemBase编号: 604114
• 分子式: C14H21N5O2S
• 平均质量: 323.41384
• 单一同位素质量: 323.14159594
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCCCn1c(ncc1)CC)C
• Canonical SMILES: CCc1nccn1CCCNc1nc(C)ncc1S(=O)(=O)C
• InChI: InChI=1S/C14H21N5O2S/c1-4-13-15-7-9-19(13)8-5-6-16-14-12(22(3,20)21)10-17-11(2)18-14/h7,9-10H,4-6,8H2,1-3H3,(H,16,17,18)
• InChIKey: XWPWBITUYDDPFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• IUPAC传统名: N-[3-(2-ethylimidazol-1-yl)propyl]-5-methanesulfonyl-2-methylpyrimidin-4-amine
• 别名: N-[3-(2-ethyl-1H-imidazol-1-yl)propyl]-2-methyl-5-(methylsulfonyl)pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 15.908368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.68058336
• LogD (pH = 7.4): 0.19569594
• Log P: 0.39875627
• 摩尔折射率: 87.7311 cm^3
• 极化性: 32.93091 Å^3
• 极化表面积: 89.77 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: 1.02
• LOG S: -3.51
• 极化表面积: 89.77 Å^2
• 可自由旋转的化学键: 7