ethyl 2-({5-[(2S,4R,6S)-4-acetamido-6-ethyloxan-2-yl]pyrimidin-2-yl}amino)acetate

• ChemBase编号: 709169
• 分子式: C17H26N4O4
• 平均质量: 350.41274
• 单一同位素质量: 350.19540533
• SMILES: [C@H]1(c2cnc(nc2)NCC(=O)OCC)O[C@H](C[C@H](C1)NC(=O)C)CC
• Canonical SMILES: CCOC(=O)CNc1ncc(cn1)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)CC
• InChI: InChI=1S/C17H26N4O4/c1-4-14-6-13(21-11(3)22)7-15(25-14)12-8-18-17(19-9-12)20-10-16(23)24-5-2/h8-9,13-15H,4-7,10H2,1-3H3,(H,21,22)(H,18,19,20)/t13-,14+,15+/m1/s1
• InChIKey: AORHWPDQXXRGAG-ILXRZTDVSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 2-({5-[(2S,4R,6S)-4-acetamido-6-ethyloxan-2-yl]pyrimidin-2-yl}amino)acetate
• IUPAC传统名: ethyl 2-({5-[(2S,4R,6S)-4-acetamido-6-ethyloxan-2-yl]pyrimidin-2-yl}amino)acetate
• 别名: ethyl ({5-[(2S*,4R*,6S*)-4-(acetylamino)-6-ethyltetrahydro-2H-pyran-2-yl]pyrimidin-2-yl}amino)acetate

理论计算性质

JChem

• Acid pKa: 15.148119
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.0866495
• LogD (pH = 7.4): 0.08665053
• Log P: 0.08665055
• 摩尔折射率: 93.4701 cm^3
• 极化性: 35.61238 Å^3
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.2
• LOG S: -2.89
• 极化表面积: 102.44 Å^2
• 可自由旋转的化学键: 8