6-[(diethylamino)methyl]-N-[(1-ethyl-1H-imidazol-5-yl)methyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 613605
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1n(cnc1)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1cncn1CC)CC
• InChI: InChI=1S/C18H25N7O/c1-4-23(5-2)11-14-7-20-17-16(10-22-25(17)12-14)18(26)21-9-15-8-19-13-24(15)6-3/h7-8,10,12-13H,4-6,9,11H2,1-3H3,(H,21,26)
• InChIKey: YQKVHJZBFSNHFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.75988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.8120487
• LogD (pH = 7.4): -0.6083481
• Log P: 0.4887899
• 摩尔折射率: 112.8788 cm^3
• 极化性: 37.821518 Å^3
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -2.74
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 8