methyl (2S)-2-[(6-methoxypyrimidin-4-yl)amino]-2-phenylacetate

• ChemBase编号: 857474
• 分子式: C14H15N3O3
• 平均质量: 273.2872
• 单一同位素质量: 273.11134136
• SMILES: c1(ncnc(c1)OC)N[C@H](C(=O)OC)c1ccccc1
• Canonical SMILES: COC(=O)[C@H](c1ccccc1)Nc1ncnc(c1)OC
• InChI: InChI=1S/C14H15N3O3/c1-19-12-8-11(15-9-16-12)17-13(14(18)20-2)10-6-4-3-5-7-10/h3-9,13H,1-2H3,(H,15,16,17)/t13-/m0/s1
• InChIKey: UUZIXLBDWQDOQD-ZDUSSCGKSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-2-[(6-methoxypyrimidin-4-yl)amino]-2-phenylacetate
• IUPAC传统名: methyl (2S)-2-[(6-methoxypyrimidin-4-yl)amino]-2-phenylacetate
• 别名: methyl (2S)-[(6-methoxypyrimidin-4-yl)amino](phenyl)acetate

理论计算性质

JChem

• Acid pKa: 17.453657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1139648
• LogD (pH = 7.4): 2.1140628
• Log P: 2.1140642
• 摩尔折射率: 75.2179 cm^3
• 极化性: 28.089268 Å^3
• 极化表面积: 73.34 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: 1
• Log P: 2.52
• LOG S: -3.35
• 极化表面积: 73.34 Å^2
• 可自由旋转的化学键: 6