N-(adamantan-1-yl)-2-{2-[(dimethylamino)methyl]-4-(pyrazin-2-yl)phenoxy}acetamide

• ChemBase编号: 416195
• 分子式: C25H32N4O2
• 平均质量: 420.54718
• 单一同位素质量: 420.25252628
• SMILES: C12(NC(=O)COc3c(cc(c4nccnc4)cc3)CN(C)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CN(Cc1cc(ccc1OCC(=O)NC12CC3CC(C2)CC(C1)C3)c1cnccn1)C
• InChI: InChI=1S/C25H32N4O2/c1-29(2)15-21-10-20(22-14-26-5-6-27-22)3-4-23(21)31-16-24(30)28-25-11-17-7-18(12-25)9-19(8-17)13-25/h3-6,10,14,17-19H,7-9,11-13,15-16H2,1-2H3,(H,28,30)
• InChIKey: YONGFNHAEYRSTG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-2-{2-[(dimethylamino)methyl]-4-(pyrazin-2-yl)phenoxy}acetamide
• IUPAC传统名: N-(adamantan-1-yl)-2-{2-[(dimethylamino)methyl]-4-(pyrazin-2-yl)phenoxy}acetamide
• 别名: N-1-adamantyl-2-[2-[(dimethylamino)methyl]-4-(2-pyrazinyl)phenoxy]acetamide

理论计算性质

JChem

• Acid pKa: 14.24089
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.2017578
• LogD (pH = 7.4): 1.5692179
• Log P: 2.3408253
• 摩尔折射率: 119.9346 cm^3
• 极化性: 48.341152 Å^3
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.08
• LOG S: -4.08
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 6