N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide

• ChemBase编号: 857384
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nn2c(c1)nccc2)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: O=C(c1nn2c(c1)nccc2)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C19H22N6O/c26-19(16-12-18-21-8-5-11-25(18)23-16)22-14-17(15-6-4-7-20-13-15)24-9-2-1-3-10-24/h4-8,11-13,17H,1-3,9-10,14H2,(H,22,26)
• InChIKey: YBEWXYNAYSWJTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• IUPAC传统名: N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
• 别名: N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.897165
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3534011
• LogD (pH = 7.4): 1.2440275
• Log P: 1.5487177
• 摩尔折射率: 109.6637 cm^3
• 极化性: 37.61303 Å^3
• 极化表面积: 75.42 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: 5
• 质子供体: 1
• Log P: -0.33
• LOG S: -1.48
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5