1-(3,4-dimethoxyphenyl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethan-1-ol

• ChemBase编号: 743947
• 分子式: C16H21N3O5S
• 平均质量: 367.42004
• 单一同位素质量: 367.12019179
• SMILES: S(=O)(=O)(c1c(nc(nc1)C)NCC(c1cc(c(cc1)OC)OC)O)C
• Canonical SMILES: COc1cc(ccc1OC)C(CNc1nc(C)ncc1S(=O)(=O)C)O
• InChI: InChI=1S/C16H21N3O5S/c1-10-17-9-15(25(4,21)22)16(19-10)18-8-12(20)11-5-6-13(23-2)14(7-11)24-3/h5-7,9,12,20H,8H2,1-4H3,(H,17,18,19)
• InChIKey: BQLCUYNUTKJTBR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,4-dimethoxyphenyl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethan-1-ol
• IUPAC传统名: 1-(3,4-dimethoxyphenyl)-2-[(5-methanesulfonyl-2-methylpyrimidin-4-yl)amino]ethanol
• 别名: 1-(3,4-dimethoxyphenyl)-2-{[2-methyl-5-(methylsulfonyl)pyrimidin-4-yl]amino}ethanol

理论计算性质

JChem

• Acid pKa: 13.939678
• 质子受体: 8
• 质子供体: 2
• LogD (pH = 5.5): 0.29648677
• LogD (pH = 7.4): 0.29677388
• Log P: 0.29677767
• 摩尔折射率: 95.3591 cm^3
• 极化性: 36.4381 Å^3
• 极化表面积: 110.64 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: 7
• 质子供体: 2
• Log P: 1.21
• LOG S: -2.56
• 极化表面积: 110.64 Å^2
• 可自由旋转的化学键: 7