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

• ChemBase编号: 820724
• 分子式: C18H25N7O
• 平均质量: 355.4374
• 单一同位素质量: 355.21205846
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(Cc1nc(c[nH]1)C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(Cc1[nH]cc(n1)C)C)CC
• InChI: InChI=1S/C18H25N7O/c1-5-24(6-2)10-14-8-20-17-15(9-21-25(17)11-14)18(26)23(4)12-16-19-7-13(3)22-16/h7-9,11H,5-6,10,12H2,1-4H3,(H,19,22)
• InChIKey: GJHSUXBHULRFBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.9992895
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.0363925
• LogD (pH = 7.4): -0.666864
• Log P: 0.41651744
• 摩尔折射率: 112.1712 cm^3
• 极化性: 37.82734 Å^3
• 极化表面积: 82.42 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: 1
• Log P: -1.4
• LOG S: -1.91
• 极化表面积: 82.42 Å^2
• 可自由旋转的化学键: 7