2-{2-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide

• ChemBase编号: 668254
• 分子式: C18H26N6O
• 平均质量: 342.43864
• 单一同位素质量: 342.21680948
• SMILES: c1(c(c(nc(n1)C)C)CC)N1CCC(c2n(CC(=O)N)ccn2)CC1
• Canonical SMILES: CCc1c(C)nc(nc1N1CCC(CC1)c1nccn1CC(=O)N)C
• InChI: InChI=1S/C18H26N6O/c1-4-15-12(2)21-13(3)22-18(15)23-8-5-14(6-9-23)17-20-7-10-24(17)11-16(19)25/h7,10,14H,4-6,8-9,11H2,1-3H3,(H2,19,25)
• InChIKey: OACJCOCTOBUUTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{2-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]-1H-imidazol-1-yl}acetamide
• IUPAC传统名: 2-{2-[1-(5-ethyl-2,6-dimethylpyrimidin-4-yl)piperidin-4-yl]imidazol-1-yl}acetamide
• 别名: 2-{2-[1-(5-ethyl-2,6-dimethyl-4-pyrimidinyl)-4-piperidinyl]-1H-imidazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 15.555769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.5153139
• LogD (pH = 7.4): 1.5318987
• Log P: 1.7422519
• 摩尔折射率: 98.3177 cm^3
• 极化性: 36.5221 Å^3
• 极化表面积: 89.93 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: 0.58
• LOG S: -2.19
• 极化表面积: 89.93 Å^2
• 可自由旋转的化学键: 5