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

• ChemBase编号: 618533
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c12c(C(=O)Nc3c4c(ccc3)CCC4)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccc2c1CCC2)CC
• InChI: InChI=1S/C21H25N5O/c1-3-25(4-2)13-15-11-22-20-18(12-23-26(20)14-15)21(27)24-19-10-6-8-16-7-5-9-17(16)19/h6,8,10-12,14H,3-5,7,9,13H2,1-2H3,(H,24,27)
• InChIKey: RDTRKJPIUVACBA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.992124
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.5829827
• LogD (pH = 7.4): 2.3434043
• Log P: 3.4075556
• 摩尔折射率: 120.2282 cm^3
• 极化性: 40.37778 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: 1.9
• LOG S: -3.47
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 6