2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide

• ChemBase编号: 523852
• 分子式: C18H24N4O4
• 平均质量: 360.40756
• 单一同位素质量: 360.17975527
• SMILES: c1(c(=O)[nH]c(nc1C)CC)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: CCc1nc(C)c(c(=O)[nH]1)CC(=O)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C18H24N4O4/c1-4-16-19-11(3)14(18(24)21-16)7-17(23)20-15-9-25-8-12(15)6-13-5-10(2)22-26-13/h5,12,15H,4,6-9H2,1-3H3,(H,20,23)(H,19,21,24)/t12-,15+/m1/s1
• InChIKey: JXNAQGWSDVVLPW-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• IUPAC传统名: 2-(2-ethyl-4-methyl-6-oxo-1H-pyrimidin-5-yl)-N-[(3R,4S)-4-[(3-methyl-1,2-oxazol-5-yl)methyl]oxolan-3-yl]acetamide
• 别名: 2-(2-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-5-yl)-N-{(3R*,4S*)-4-[(3-methylisoxazol-5-yl)methyl]tetrahydrofuran-3-yl}acetamide

理论计算性质

JChem

• Acid pKa: 9.187867
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.45102316
• LogD (pH = 7.4): -0.45714754
• Log P: -0.45093277
• 摩尔折射率: 95.9256 cm^3
• 极化性: 36.074905 Å^3
• 极化表面积: 105.82 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: 6
• 质子供体: 2
• Log P: -0.14
• LOG S: -3.02
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 6