N-[3-(4-ethylpiperazin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 337907
• 分子式: C16H24N6O
• 平均质量: 316.40136
• 单一同位素质量: 316.20115942
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCCCN1CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CCCNC(=O)c1nn2c(c1)nccc2
• InChI: InChI=1S/C16H24N6O/c1-2-20-9-11-21(12-10-20)7-3-6-18-16(23)14-13-15-17-5-4-8-22(15)19-14/h4-5,8,13H,2-3,6-7,9-12H2,1H3,(H,18,23)
• InChIKey: PFQRMPFKXMGBPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(4-ethylpiperazin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[3-(4-ethylpiperazin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-[3-(4-ethylpiperazin-1-yl)propyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.922696
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5839653
• LogD (pH = 7.4): -0.85982275
• Log P: 0.3956711
• 摩尔折射率: 101.0599 cm^3
• 极化性: 34.133694 Å^3
• 极化表面积: 65.77 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: 5
• 质子供体: 1
• Log P: -0.82
• LOG S: -2.12
• 极化表面积: 65.77 Å^2
• 可自由旋转的化学键: 6