N-(adamantan-1-yl)-N'-[1-(pyrazin-2-yl)propan-2-yl]propanediamide

• ChemBase编号: 565186
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: C12(NC(=O)CC(=O)NC(Cc3nccnc3)C)CC3CC(C1)CC(C2)C3
• Canonical SMILES: CC(Cc1nccnc1)NC(=O)CC(=O)NC12CC3CC(C2)CC(C1)C3
• InChI: InChI=1S/C20H28N4O2/c1-13(4-17-12-21-2-3-22-17)23-18(25)8-19(26)24-20-9-14-5-15(10-20)7-16(6-14)11-20/h2-3,12-16H,4-11H2,1H3,(H,23,25)(H,24,26)
• InChIKey: LTKHUMPXHCXVPW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(adamantan-1-yl)-N'-[1-(pyrazin-2-yl)propan-2-yl]propanediamide
• IUPAC传统名: N-(adamantan-1-yl)-N'-[1-(pyrazin-2-yl)propan-2-yl]propanediamide
• 别名: N-1-adamantyl-N'-(1-methyl-2-pyrazin-2-ylethyl)malonamide

理论计算性质

JChem

• Acid pKa: 12.691707
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6179396
• LogD (pH = 7.4): 0.6179417
• Log P: 0.61794394
• 摩尔折射率: 96.9372 cm^3
• 极化性: 38.241932 Å^3
• 极化表面积: 83.98 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: 4
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.62
• 极化表面积: 83.98 Å^2
• 可自由旋转的化学键: 6