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

• ChemBase编号: 523851
• 分子式: C17H23N7O
• 平均质量: 341.41082
• 单一同位素质量: 341.19640839
• SMILES: c12c(C(=O)NC(c3ncc[nH]3)C)cnn1cc(cn2)CN(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NC(c1ncc[nH]1)C)CC
• InChI: InChI=1S/C17H23N7O/c1-4-23(5-2)10-13-8-20-16-14(9-21-24(16)11-13)17(25)22-12(3)15-18-6-7-19-15/h6-9,11-12H,4-5,10H2,1-3H3,(H,18,19)(H,22,25)
• InChIKey: NSKGYQONOWALJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.3548975
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7899354
• LogD (pH = 7.4): -0.45548654
• Log P: 0.63023543
• 摩尔折射率: 107.1769 cm^3
• 极化性: 36.064545 Å^3
• 极化表面积: 91.21 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: 5
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.39
• 极化表面积: 91.21 Å^2
• 可自由旋转的化学键: 7