N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 573698
• 分子式: C15H21N5O2
• 平均质量: 303.35954
• 单一同位素质量: 303.16952494
• SMILES: c1(=O)n(CC(=O)NC(Cn2cncc2)C(C)(C)C)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NC(C(C)(C)C)Cn1cncc1
• InChI: InChI=1S/C15H21N5O2/c1-15(2,3)12(9-19-8-6-16-11-19)18-13(21)10-20-7-4-5-17-14(20)22/h4-8,11-12H,9-10H2,1-3H3,(H,18,21)
• InChIKey: CBVYNVSROISTOR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1H-imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[1-(imidazol-1-yl)-3,3-dimethylbutan-2-yl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[1-(1H-imidazol-1-ylmethyl)-2,2-dimethylpropyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 15.115494
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.47046277
• LogD (pH = 7.4): -0.006091669
• Log P: 0.060984388
• 摩尔折射率: 82.532 cm^3
• 极化性: 31.445381 Å^3
• 极化表面积: 79.59 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 4
• 质子供体: 1
• Log P: -0.4
• LOG S: -2.38
• 极化表面积: 81.81 Å^2