2-(adamantan-1-yl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide

• ChemBase编号: 523218
• 分子式: C21H27N3O
• 平均质量: 337.45858
• 单一同位素质量: 337.2154125
• SMILES: c12n(cc(n1)CNC(=O)CC13CC4CC(C3)CC(C1)C4)ccc(c2)C
• Canonical SMILES: O=C(CC12CC3CC(C2)CC(C1)C3)NCc1cn2c(n1)cc(cc2)C
• InChI: InChI=1S/C21H27N3O/c1-14-2-3-24-13-18(23-19(24)4-14)12-22-20(25)11-21-8-15-5-16(9-21)7-17(6-15)10-21/h2-4,13,15-17H,5-12H2,1H3,(H,22,25)
• InChIKey: ZGBVDJBVYCMXOY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(adamantan-1-yl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• IUPAC传统名: 2-(adamantan-1-yl)-N-({7-methylimidazo[1,2-a]pyridin-2-yl}methyl)acetamide
• 别名: 2-(1-adamantyl)-N-[(7-methylimidazo[1,2-a]pyridin-2-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.611272
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2797904
• LogD (pH = 7.4): 2.8197572
• Log P: 2.834814
• 摩尔折射率: 98.6664 cm^3
• 极化性: 38.009346 Å^3
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.79
• LOG S: -4.9
• 极化表面积: 46.4 Å^2
• 可自由旋转的化学键: 4