N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 826024
• 分子式: C18H21N7O
• 平均质量: 351.40564
• 单一同位素质量: 351.18075833
• SMILES: c1(c2n(nc1)cccn2)C(=O)NCc1c(N2CCN(CC2)C)nccc1
• Canonical SMILES: CN1CCN(CC1)c1ncccc1CNC(=O)c1cnn2c1nccc2
• InChI: InChI=1S/C18H21N7O/c1-23-8-10-24(11-9-23)16-14(4-2-5-19-16)12-21-18(26)15-13-22-25-7-3-6-20-17(15)25/h2-7,13H,8-12H2,1H3,(H,21,26)
• InChIKey: YOPXMQDUEALLMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: N-{[2-(4-methylpiperazin-1-yl)pyridin-3-yl]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.717054
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.211749
• LogD (pH = 7.4): 0.47455615
• Log P: 0.78371066
• 摩尔折射率: 110.9966 cm^3
• 极化性: 36.92212 Å^3
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.49
• 极化表面积: 78.66 Å^2
• 可自由旋转的化学键: 4