4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide

• ChemBase编号: 542045
• 分子式: C20H26N6O2
• 平均质量: 382.45944
• 单一同位素质量: 382.2117241
• SMILES: c1(c2n(nc1)CCCN2)NC(=O)c1ccc(CN2CC(NC(=O)C)CC2)cc1
• Canonical SMILES: CC(=O)NC1CCN(C1)Cc1ccc(cc1)C(=O)Nc1cnn2c1NCCC2
• InChI: InChI=1S/C20H26N6O2/c1-14(27)23-17-7-10-25(13-17)12-15-3-5-16(6-4-15)20(28)24-18-11-22-26-9-2-8-21-19(18)26/h3-6,11,17,21H,2,7-10,12-13H2,1H3,(H,23,27)(H,24,28)
• InChIKey: NVWRWEDZVKXCGL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide
• IUPAC传统名: 4-[(3-acetamidopyrrolidin-1-yl)methyl]-N-{4H,5H,6H,7H-pyrazolo[1,5-a]pyrimidin-3-yl}benzamide
• 别名: 4-{[3-(acetylamino)pyrrolidin-1-yl]methyl}-N-(4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-3-yl)benzamide

理论计算性质

JChem

• Acid pKa: 14.317867
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.516642
• LogD (pH = 7.4): -0.7659865
• Log P: -0.14504397
• 摩尔折射率: 121.3413 cm^3
• 极化性: 40.504646 Å^3
• 极化表面积: 91.29 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: 3
• Log P: -0.03
• LOG S: -3.27
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 5