6-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 575252
• 分子式: C20H18N6O
• 平均质量: 358.39652
• 单一同位素质量: 358.15420923
• SMILES: c12c(cnn1cc(cn2)C)C(=O)NCCc1nc(c2ccccc2)ccn1
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NCCc1nccc(n1)c1ccccc1
• InChI: InChI=1S/C20H18N6O/c1-14-11-23-19-16(12-24-26(19)13-14)20(27)22-10-8-18-21-9-7-17(25-18)15-5-3-2-4-6-15/h2-7,9,11-13H,8,10H2,1H3,(H,22,27)
• InChIKey: GEUGEOKLVKABIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-[2-(4-phenylpyrimidin-2-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.824493
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.7583447
• LogD (pH = 7.4): 2.7583952
• Log P: 2.7583973
• 摩尔折射率: 113.0411 cm^3
• 极化性: 39.428688 Å^3
• 极化表面积: 85.07 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: 2.41
• LOG S: -3.87
• 极化表面积: 85.07 Å^2
• 可自由旋转的化学键: 5