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

• ChemBase编号: 779468
• 分子式: C18H19N5O
• 平均质量: 321.37636
• 单一同位素质量: 321.15896025
• SMILES: n1(cnc(c1)CCNC(=O)C)c1ccc(c2ncc(cn2)C)cc1
• Canonical SMILES: CC(=O)NCCc1ncn(c1)c1ccc(cc1)c1ncc(cn1)C
• InChI: InChI=1S/C18H19N5O/c1-13-9-20-18(21-10-13)15-3-5-17(6-4-15)23-11-16(22-12-23)7-8-19-14(2)24/h3-6,9-12H,7-8H2,1-2H3,(H,19,24)
• InChIKey: LRZARSQGYDJKRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.844768
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.4019052
• LogD (pH = 7.4): 1.9420996
• Log P: 1.9586043
• 摩尔折射率: 113.2174 cm^3
• 极化性: 36.239624 Å^3
• 极化表面积: 72.7 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: 4
• 质子供体: 1
• Log P: 0.68
• LOG S: -2.12
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 5