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

• ChemBase编号: 474423
• 分子式: C21H25N7O
• 平均质量: 391.4695
• 单一同位素质量: 391.21205846
• SMILES: c12c(cnn1cc(cn2)CN(CC)CC)C(=O)NCc1nc2c(n1C)cccc2
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)NCc1nc2c(n1C)cccc2)CC
• InChI: InChI=1S/C21H25N7O/c1-4-27(5-2)13-15-10-22-20-16(11-24-28(20)14-15)21(29)23-12-19-25-17-8-6-7-9-18(17)26(19)3/h6-11,14H,4-5,12-13H2,1-3H3,(H,23,29)
• InChIKey: DCSMQDXBXIUTEP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.683484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2292184
• LogD (pH = 7.4): 0.6242093
• Log P: 1.6898755
• 摩尔折射率: 123.5354 cm^3
• 极化性: 43.469746 Å^3
• 极化表面积: 80.35 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: 2.83
• LOG S: -5.58
• 极化表面积: 80.35 Å^2
• 可自由旋转的化学键: 7