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

• ChemBase编号: 755380
• 分子式: C21H25N5O2
• 平均质量: 379.4555
• 单一同位素质量: 379.20082507
• SMILES: c12c(C(=O)Nc3cc4c(OC(C4)C)cc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1ccc2c(c1)CC(O2)C)CC
• InChI: InChI=1S/C21H25N5O2/c1-4-25(5-2)12-15-10-22-20-18(11-23-26(20)13-15)21(27)24-17-6-7-19-16(9-17)8-14(3)28-19/h6-7,9-11,13-14H,4-5,8,12H2,1-3H3,(H,24,27)
• InChIKey: JPTZTALIJKQQIY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.768689
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.12590975
• LogD (pH = 7.4): 1.6345049
• Log P: 2.6986623
• 摩尔折射率: 121.5386 cm^3
• 极化性: 41.13145 Å^3
• 极化表面积: 71.76 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: 1.22
• LOG S: -3.01
• 极化表面积: 71.76 Å^2
• 可自由旋转的化学键: 6