6-methyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 844570
• 分子式: C17H15N5O2
• 平均质量: 321.3333
• 单一同位素质量: 321.12257475
• SMILES: c12c(C(=O)NC3C(=O)Nc4c3c(ccc4)C)cnn1cc(cn2)C
• Canonical SMILES: Cc1cnc2n(c1)ncc2C(=O)NC1C(=O)Nc2c1c(C)ccc2
• InChI: InChI=1S/C17H15N5O2/c1-9-6-18-15-11(7-19-22(15)8-9)16(23)21-14-13-10(2)4-3-5-12(13)20-17(14)24/h3-8,14H,1-2H3,(H,20,24)(H,21,23)
• InChIKey: MKGOUJNKVJCGQN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-methyl-N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-methyl-N-(4-methyl-2-oxo-2,3-dihydro-1H-indol-3-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.470581
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6295968
• LogD (pH = 7.4): 1.6295676
• Log P: 1.6296005
• 摩尔折射率: 100.4929 cm^3
• 极化性: 32.530846 Å^3
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.9
• LOG S: -3.16
• 极化表面积: 88.39 Å^2
• 可自由旋转的化学键: 2