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

• ChemBase编号: 496795
• 分子式: C20H24N6O
• 平均质量: 364.44416
• 单一同位素质量: 364.20115942
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCC(N1CCCCC1)c1cnccc1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCC(c1cccnc1)N1CCCCC1
• InChI: InChI=1S/C20H24N6O/c1-15-10-22-19-17(12-24-26(19)14-15)20(27)23-13-18(16-6-5-7-21-11-16)25-8-3-2-4-9-25/h5-7,10-12,14,18H,2-4,8-9,13H2,1H3,(H,23,27)
• InChIKey: ORGILYJGTGYHBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[2-(piperidin-1-yl)-2-(pyridin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-(2-piperidin-1-yl-2-pyridin-3-ylethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.804422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.40503186
• LogD (pH = 7.4): 1.2674806
• Log P: 1.6762888
• 摩尔折射率: 115.0769 cm^3
• 极化性: 39.375412 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: 1.28
• LOG S: -1.65
• 极化表面积: 75.42 Å^2
• 可自由旋转的化学键: 5