methyl (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-hydroxyphenyl)propanoate

• ChemBase编号: 539656
• 分子式: C16H19N3O3
• 平均质量: 301.34036
• 单一同位素质量: 301.14264148
• SMILES: c1(nc(cc(n1)C)C)N[C@H](C(=O)OC)Cc1ccc(cc1)O
• Canonical SMILES: COC(=O)[C@@H](Nc1nc(C)cc(n1)C)Cc1ccc(cc1)O
• InChI: InChI=1S/C16H19N3O3/c1-10-8-11(2)18-16(17-10)19-14(15(21)22-3)9-12-4-6-13(20)7-5-12/h4-8,14,20H,9H2,1-3H3,(H,17,18,19)/t14-/m0/s1
• InChIKey: RPNDDJYALHNPPS-AWEZNQCLSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-hydroxyphenyl)propanoate
• IUPAC传统名: methyl (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-hydroxyphenyl)propanoate
• 别名: methyl (2S)-2-[(4,6-dimethylpyrimidin-2-yl)amino]-3-(4-hydroxyphenyl)propanoate

理论计算性质

JChem

• Acid pKa: 9.503927
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.0092394
• LogD (pH = 7.4): 2.006055
• Log P: 2.0094426
• 摩尔折射率: 83.9926 cm^3
• 极化性: 31.54324 Å^3
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.53
• LOG S: -2.98
• 极化表面积: 84.34 Å^2
• 可自由旋转的化学键: 6