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

• ChemBase编号: 575097
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c12c(C(=O)Nc3cc(C(C)C)ccc3)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)Nc1cccc(c1)C(C)C)CC
• InChI: InChI=1S/C21H27N5O/c1-5-25(6-2)13-16-11-22-20-19(12-23-26(20)14-16)21(27)24-18-9-7-8-17(10-18)15(3)4/h7-12,14-15H,5-6,13H2,1-4H3,(H,24,27)
• InChIKey: NCEGOMULZHMGDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.935128
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.82030624
• LogD (pH = 7.4): 2.5807264
• Log P: 3.6448793
• 摩尔折射率: 121.5378 cm^3
• 极化性: 41.18588 Å^3
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.11
• LOG S: -3.67
• 极化表面积: 62.53 Å^2
• 可自由旋转的化学键: 7