N-{2-[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

• ChemBase编号: 413746
• 分子式: C18H19N5O2
• 平均质量: 337.37576
• 单一同位素质量: 337.15387487
• SMILES: n1c(c(n(c1)CCNC(=O)C)c1cnc(nc1)OC)c1ccccc1
• Canonical SMILES: COc1ncc(cn1)c1n(CCNC(=O)C)cnc1c1ccccc1
• InChI: InChI=1S/C18H19N5O2/c1-13(24)19-8-9-23-12-22-16(14-6-4-3-5-7-14)17(23)15-10-20-18(25-2)21-11-15/h3-7,10-12H,8-9H2,1-2H3,(H,19,24)
• InChIKey: RRDPJTCRCQLRFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[5-(2-methoxypyrimidin-5-yl)-4-phenylimidazol-1-yl]ethyl}acetamide
• 别名: N-{2-[5-(2-methoxypyrimidin-5-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}acetamide

理论计算性质

JChem

• Acid pKa: 15.326511
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1531897
• LogD (pH = 7.4): 1.2959744
• Log P: 1.2982212
• 摩尔折射率: 94.1545 cm^3
• 极化性: 38.363422 Å^3
• 极化表面积: 81.93 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: 1
• Log P: 1.26
• LOG S: -2.73
• 极化表面积: 81.93 Å^2
• 可自由旋转的化学键: 6