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

• ChemBase编号: 740453
• 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(Cc1n(ccn1)C)C
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(Cc1nccn1C)C)CC
• InChI: InChI=1S/C18H25N7O/c1-5-24(6-2)11-14-9-20-17-15(10-21-25(17)12-14)18(26)23(4)13-16-19-7-8-22(16)3/h7-10,12H,5-6,11,13H2,1-4H3
• InChIKey: IDCBJQPQIZGKPW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.864504
• LogD (pH = 7.4): -0.5730244
• Log P: 0.50882334
• 摩尔折射率: 112.4764 cm^3
• 极化性: 37.82252 Å^3
• 极化表面积: 71.56 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: 0
• Log P: -1.62
• LOG S: -1.72
• 极化表面积: 71.56 Å^2
• 可自由旋转的化学键: 7