2-(2,4-dimethyl-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: 768740
• 分子式: C17H22N4O4
• 平均质量: 346.38098
• 单一同位素质量: 346.1641052
• SMILES: c1(c(=O)[nH]c(nc1C)C)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1
• Canonical SMILES: O=C(Cc1c(C)nc([nH]c1=O)C)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C17H22N4O4/c1-9-4-13(25-21-9)5-12-7-24-8-15(12)20-16(22)6-14-10(2)18-11(3)19-17(14)23/h4,12,15H,5-8H2,1-3H3,(H,20,22)(H,18,19,23)/t12-,15+/m1/s1
• InChIKey: GHAZHSBLJBFENJ-DOMZBBRYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,4-dimethyl-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-(2,4-dimethyl-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-(2,4-dimethyl-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: 9.217195
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.151554
• LogD (pH = 7.4): -1.1572809
• Log P: -1.1514686
• 摩尔折射率: 91.2987 cm^3
• 极化性: 34.246334 Å^3
• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.67
• LOG S: -2.46
• 极化表面积: 110.11 Å^2
• 可自由旋转的化学键: 5