1-(3,5-dimethoxyphenyl)-2-{[6-(propan-2-yl)pyrimidin-4-yl]amino}ethan-1-ol

• ChemBase编号: 850220
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: c1c(ncnc1C(C)C)NCC(c1cc(cc(c1)OC)OC)O
• Canonical SMILES: COc1cc(OC)cc(c1)C(CNc1ncnc(c1)C(C)C)O
• InChI: InChI=1S/C17H23N3O3/c1-11(2)15-8-17(20-10-19-15)18-9-16(21)12-5-13(22-3)7-14(6-12)23-4/h5-8,10-11,16,21H,9H2,1-4H3,(H,18,19,20)
• InChIKey: CHWFMRAXKXFCHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-dimethoxyphenyl)-2-{[6-(propan-2-yl)pyrimidin-4-yl]amino}ethan-1-ol
• IUPAC传统名: 1-(3,5-dimethoxyphenyl)-2-[(6-isopropylpyrimidin-4-yl)amino]ethanol
• 别名: 1-(3,5-dimethoxyphenyl)-2-[(6-isopropylpyrimidin-4-yl)amino]ethanol

理论计算性质

JChem

• Acid pKa: 13.988221
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.8561783
• LogD (pH = 7.4): 2.2618556
• Log P: 2.270659
• 摩尔折射率: 90.524 cm^3
• 极化性: 34.05304 Å^3
• 极化表面积: 76.5 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: 2
• Log P: 2.56
• LOG S: -3.7
• 极化表面积: 76.5 Å^2
• 可自由旋转的化学键: 7