N-[(2S,4R,6S)-2-ethyl-6-[2-(propan-2-yl)pyrimidin-5-yl]oxan-4-yl]acetamide

• ChemBase编号: 862948
• 分子式: C16H25N3O2
• 平均质量: 291.3886
• 单一同位素质量: 291.19467706
• SMILES: [C@H]1(c2cnc(nc2)C(C)C)O[C@H](C[C@H](C1)NC(=O)C)CC
• Canonical SMILES: CC[C@H]1C[C@@H](NC(=O)C)C[C@H](O1)c1cnc(nc1)C(C)C
• InChI: InChI=1S/C16H25N3O2/c1-5-14-6-13(19-11(4)20)7-15(21-14)12-8-17-16(10(2)3)18-9-12/h8-10,13-15H,5-7H2,1-4H3,(H,19,20)/t13-,14+,15+/m1/s1
• InChIKey: LALGOWCWLCACPJ-ILXRZTDVSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2S,4R,6S)-2-ethyl-6-[2-(propan-2-yl)pyrimidin-5-yl]oxan-4-yl]acetamide
• IUPAC传统名: N-[(2S,4R,6S)-2-ethyl-6-(2-isopropylpyrimidin-5-yl)oxan-4-yl]acetamide
• 别名: N-[(2S*,4R*,6S*)-2-ethyl-6-(2-isopropylpyrimidin-5-yl)tetrahydro-2H-pyran-4-yl]acetamide

理论计算性质

JChem

• Acid pKa: 15.417402
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6283824
• LogD (pH = 7.4): 1.6284678
• Log P: 1.6284689
• 摩尔折射率: 81.5538 cm^3
• 极化性: 31.731508 Å^3
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.13
• LOG S: -2.75
• 极化表面积: 64.11 Å^2
• 可自由旋转的化学键: 4