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

• ChemBase编号: 603875
• 分子式: C20H21N5O2
• 平均质量: 363.41304
• 单一同位素质量: 363.16952494
• SMILES: c12c(cnn1cc(cn2)CCO)C(=O)NCc1cc2c(c([nH]c2cc1)C)C
• Canonical SMILES: OCCc1cnc2n(c1)ncc2C(=O)NCc1ccc2c(c1)c(C)c([nH]2)C
• InChI: InChI=1S/C20H21N5O2/c1-12-13(2)24-18-4-3-14(7-16(12)18)8-22-20(27)17-10-23-25-11-15(5-6-26)9-21-19(17)25/h3-4,7,9-11,24,26H,5-6,8H2,1-2H3,(H,22,27)
• InChIKey: OZOXBZJTMACXBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.775302
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 1.7848148
• LogD (pH = 7.4): 1.7848166
• Log P: 1.7848183
• 摩尔折射率: 115.2096 cm^3
• 极化性: 39.60833 Å^3
• 极化表面积: 95.31 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: 2.17
• LOG S: -4.81
• 极化表面积: 95.31 Å^2
• 可自由旋转的化学键: 5