6-[(diethylamino)methyl]-N-(2-methyl-1-benzofuran-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 675133
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c12c(C(=O)Nc3c4oc(cc4ccc3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccc2c1oc(c2)C)CC
• InChI: InChI=1S/C21H23N5O2/c1-4-25(5-2)12-15-10-22-20-17(11-23-26(20)13-15)21(27)24-18-8-6-7-16-9-14(3)28-19(16)18/h6-11,13H,4-5,12H2,1-3H3,(H,24,27)
• InChIKey: RRFGCTKFHWYSNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N-(2-methyl-1-benzofuran-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N-(2-methyl-1-benzofuran-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N-(2-methyl-1-benzofuran-7-yl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.468753
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.06594127
• LogD (pH = 7.4): 1.6940554
• Log P: 2.758555
• 摩尔折射率: 121.3378 cm^3
• 极化性: 41.880848 Å^3
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.69
• LOG S: -4.5
• 极化表面积: 75.67 Å^2
• 可自由旋转的化学键: 6