N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 787993
• 分子式: C21H28N4O2
• 平均质量: 368.47262
• 单一同位素质量: 368.22122616
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCOC12CC3(CC(C1)(CC(C2)C3)C)C
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NCCOC12CC3CC(C2)(CC(C1)(C3)C)C
• InChI: InChI=1S/C21H28N4O2/c1-19-9-15-10-20(2,12-19)14-21(11-15,13-19)27-7-5-23-18(26)16-8-17-22-4-3-6-25(17)24-16/h3-4,6,8,15H,5,7,9-14H2,1-2H3,(H,23,26)
• InChIKey: KRKZDQZLJCOEQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-{2-[(3,5-dimethyladamantan-1-yl)oxy]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-{2-[(3,5-dimethyl-1-adamantyl)oxy]ethyl}pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.891827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.757664
• LogD (pH = 7.4): 2.7576644
• Log P: 2.7576644
• 摩尔折射率: 112.9872 cm^3
• 极化性: 39.527893 Å^3
• 极化表面积: 68.52 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: 2.8
• LOG S: -4.28
• 极化表面积: 68.52 Å^2
• 可自由旋转的化学键: 5