N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

• ChemBase编号: 495728
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1(c(ncc1)c1ccccc1)CC(=O)NCCc1nc(nc(c1)O)C
• Canonical SMILES: O=C(Cn1ccnc1c1ccccc1)NCCc1cc(O)nc(n1)C
• InChI: InChI=1S/C18H19N5O2/c1-13-21-15(11-16(24)22-13)7-8-19-17(25)12-23-10-9-20-18(23)14-5-3-2-4-6-14/h2-6,9-11H,7-8,12H2,1H3,(H,19,25)(H,21,22,24)
• InChIKey: XWKOTZPJJMWJIN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide
• IUPAC传统名: N-[2-(6-hydroxy-2-methylpyrimidin-4-yl)ethyl]-2-(2-phenylimidazol-1-yl)acetamide
• 别名: N-[2-(6-hydroxy-2-methyl-4-pyrimidinyl)ethyl]-2-(2-phenyl-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 12.008193
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4902498
• LogD (pH = 7.4): 2.0571463
• Log P: 2.076236
• 摩尔折射率: 104.1875 cm^3
• 极化性: 36.15635 Å^3
• 极化表面积: 92.93 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: 5
• 质子供体: 2
• Log P: -0.51
• LOG S: -2.54
• 极化表面积: 92.93 Å^2
• 可自由旋转的化学键: 6