N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

• ChemBase编号: 737520
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(c(n2c(nc1)ccn2)C)C(=O)Nc1c(c(C(=O)NC(C)(C)C)ccc1)C
• Canonical SMILES: O=C(c1cnc2n(c1C)ncc2)Nc1cccc(c1C)C(=O)NC(C)(C)C
• InChI: InChI=1S/C20H23N5O2/c1-12-14(19(27)24-20(3,4)5)7-6-8-16(12)23-18(26)15-11-21-17-9-10-22-25(17)13(15)2/h6-11H,1-5H3,(H,23,26)(H,24,27)
• InChIKey: DTASFHNCFOECLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• IUPAC传统名: N-[3-(tert-butylcarbamoyl)-2-methylphenyl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
• 别名: N-{3-[(tert-butylamino)carbonyl]-2-methylphenyl}-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 12.070215
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.5860772
• LogD (pH = 7.4): 2.5861068
• Log P: 2.586116
• 摩尔折射率: 117.2787 cm^3
• 极化性: 38.73666 Å^3
• 极化表面积: 88.39 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: 1.77
• LOG S: -3.38
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 4