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

• ChemBase编号: 746754
• 分子式: C15H19N5O4
• 平均质量: 333.34246
• 单一同位素质量: 333.14370411
• SMILES: [nH]1c(nc(cc1=O)CC(=O)N[C@@H]1[C@H](Cc2onc(c2)C)COC1)N
• Canonical SMILES: O=C(Cc1cc(=O)[nH]c(n1)N)N[C@H]1COC[C@H]1Cc1onc(c1)C
• InChI: InChI=1S/C15H19N5O4/c1-8-2-11(24-20-8)3-9-6-23-7-12(9)18-13(21)4-10-5-14(22)19-15(16)17-10/h2,5,9,12H,3-4,6-7H2,1H3,(H,18,21)(H3,16,17,19,22)/t9-,12+/m1/s1
• InChIKey: QRUROLZBJSICEI-SKDRFNHKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.141171
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.6064764
• LogD (pH = 7.4): -1.5966951
• Log P: -1.5895368
• 摩尔折射率: 85.5094 cm^3
• 极化性: 31.756765 Å^3
• 极化表面积: 131.84 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: 3
• Log P: -1.48
• LOG S: -1.68
• 极化表面积: 136.13 Å^2
• 可自由旋转的化学键: 5