N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide

• ChemBase编号: 741514
• 分子式: C16H18N4O2
• 平均质量: 298.33972
• 单一同位素质量: 298.14297584
• SMILES: c1(=O)n(CC(=O)NC(C2CC2)c2nccc(c2)C)cccn1
• Canonical SMILES: O=C(Cn1cccnc1=O)NC(c1nccc(c1)C)C1CC1
• InChI: InChI=1S/C16H18N4O2/c1-11-5-7-17-13(9-11)15(12-3-4-12)19-14(21)10-20-8-2-6-18-16(20)22/h2,5-9,12,15H,3-4,10H2,1H3,(H,19,21)
• InChIKey: FCZPJIDOFBXCPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2-oxo-1,2-dihydropyrimidin-1-yl)acetamide
• IUPAC传统名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2-oxopyrimidin-1-yl)acetamide
• 别名: N-[cyclopropyl(4-methylpyridin-2-yl)methyl]-2-(2-oxopyrimidin-1(2H)-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.49030474
• LogD (pH = 7.4): 0.56516236
• Log P: 0.5662139
• 摩尔折射率: 81.441 cm^3
• 极化性: 31.069017 Å^3
• 极化表面积: 74.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.892948

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -1.14
• 极化表面积: 76.88 Å^2
• 可自由旋转的化学键: 5