1-(2-{[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}-4-methylpyrimidin-5-yl)ethan-1-one

• ChemBase编号: 623930
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(c(nc(nc1)N[C@@H]([C@H](c1ccc(cc1)O)O)C)C)C(=O)C
• Canonical SMILES: C[C@H]([C@H](c1ccc(cc1)O)O)Nc1ncc(c(n1)C)C(=O)C
• InChI: InChI=1S/C16H19N3O3/c1-9-14(11(3)20)8-17-16(18-9)19-10(2)15(22)12-4-6-13(21)7-5-12/h4-8,10,15,21-22H,1-3H3,(H,17,18,19)/t10-,15-/m1/s1
• InChIKey: QSYPMETWUZUWAU-MEBBXXQBSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}-4-methylpyrimidin-5-yl)ethan-1-one
• IUPAC传统名: 1-(2-{[(1S,2R)-1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino}-4-methylpyrimidin-5-yl)ethanone
• 别名: 1-(2-{[(1R*,2S*)-2-hydroxy-2-(4-hydroxyphenyl)-1-methylethyl]amino}-4-methylpyrimidin-5-yl)ethanone

理论计算性质

JChem

• Acid pKa: 9.471336
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 1.0955967
• LogD (pH = 7.4): 1.0937941
• Log P: 1.0974652
• 摩尔折射率: 84.8312 cm^3
• 极化性: 31.534302 Å^3
• 极化表面积: 95.34 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: 3
• Log P: 0.95
• LOG S: -1.89
• 极化表面积: 95.34 Å^2
• 可自由旋转的化学键: 5