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

• ChemBase编号: 786134
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(C(=O)NC3c4c(CC3)cccc4)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC1CCc2c1cccc2)CC
• InChI: InChI=1S/C21H25N5O/c1-3-25(4-2)13-15-11-22-20-18(12-23-26(20)14-15)21(27)24-19-10-9-16-7-5-6-8-17(16)19/h5-8,11-12,14,19H,3-4,9-10,13H2,1-2H3,(H,24,27)
• InChIKey: LCUXYRGNLFKTLE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.859878
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.17372996
• LogD (pH = 7.4): 1.5866766
• Log P: 2.650999
• 摩尔折射率: 117.982 cm^3
• 极化性: 40.343327 Å^3
• 极化表面积: 62.53 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: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.54
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6