4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide

• ChemBase编号: 746253
• 分子式: C18H18N6O2
• 平均质量: 350.37452
• 单一同位素质量: 350.14912385
• SMILES: c12n(ncc1CNC(=O)c1cc(N3C(=O)NCC3)c(cc1)C)cccn2
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NCc1cnn2c1nccc2
• InChI: InChI=1S/C18H18N6O2/c1-12-3-4-13(9-15(12)23-8-6-20-18(23)26)17(25)21-10-14-11-22-24-7-2-5-19-16(14)24/h2-5,7,9,11H,6,8,10H2,1H3,(H,20,26)(H,21,25)
• InChIKey: YEVJVWWSVFPZMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide
• IUPAC传统名: 4-methyl-3-(2-oxoimidazolidin-1-yl)-N-{pyrazolo[1,5-a]pyrimidin-3-ylmethyl}benzamide
• 别名: 4-methyl-3-(2-oxo-1-imidazolidinyl)-N-(pyrazolo[1,5-a]pyrimidin-3-ylmethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.62426
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.7855467
• LogD (pH = 7.4): 0.78556526
• Log P: 0.7855655
• 摩尔折射率: 106.9858 cm^3
• 极化性: 35.580708 Å^3
• 极化表面积: 91.63 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: 4
• 质子供体: 2
• Log P: -0.13
• LOG S: -2.95
• 极化表面积: 91.63 Å^2
• 可自由旋转的化学键: 4