2-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide

• ChemBase编号: 558388
• 分子式: C16H20N4O3
• 平均质量: 316.355
• 单一同位素质量: 316.15354052
• SMILES: C(=O)(c1cnc(nc1)CC)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCc1ncc(cn1)C(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C16H20N4O3/c1-3-15-17-6-12(7-18-15)16(21)19-14-9-22-8-11(14)5-13-4-10(2)20-23-13/h4,6-7,11,14H,3,5,8-9H2,1-2H3,(H,19,21)/t11-,14+/m1/s1
• InChIKey: OPRKMOBVPIOROC-RISCZKNCSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-ethyl-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]pyrimidine-5-carboxamide
• 别名: 2-ethyl-N-{(3R*,4S*)-4-[(3-methyl-5-isoxazolyl)methyl]tetrahydro-3-furanyl}-5-pyrimidinecarboxamide

理论计算性质

JChem

• LogD (pH = 5.5): 0.5106408
• LogD (pH = 7.4): 0.5106579
• Log P: 0.5106587
• 摩尔折射率: 84.7362 cm^3
• 极化性: 31.563044 Å^3
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 13.272901
• 质子受体: 5
• 质子供体: 1

Provided by Chembridge

• Log P: -0.13
• LOG S: -2.71
• 极化表面积: 90.14 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1