2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol

• ChemBase编号: 544959
• 分子式: C12H21N3O3
• 平均质量: 255.31344
• 单一同位素质量: 255.15829155
• SMILES: c1(nc(ncc1CCC)C)NC(CO)(CO)CO
• Canonical SMILES: CCCc1cnc(nc1NC(CO)(CO)CO)C
• InChI: InChI=1S/C12H21N3O3/c1-3-4-10-5-13-9(2)14-11(10)15-12(6-16,7-17)8-18/h5,16-18H,3-4,6-8H2,1-2H3,(H,13,14,15)
• InChIKey: HKWOHVMCUTYXBW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol
• IUPAC传统名: 2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol
• 别名: 2-(hydroxymethyl)-2-[(2-methyl-5-propylpyrimidin-4-yl)amino]propane-1,3-diol

理论计算性质

JChem

• Acid pKa: 14.124875
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -0.7828131
• LogD (pH = 7.4): -0.15165856
• Log P: -0.13197218
• 摩尔折射率: 70.5339 cm^3
• 极化性: 26.159973 Å^3
• 极化表面积: 98.5 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: 4
• Log P: 1.88
• LOG S: -2.67
• 极化表面积: 98.5 Å^2
• 可自由旋转的化学键: 7