6-[(diethylamino)methyl]-N,N-diethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 364002
• 分子式: C16H25N5O
• 平均质量: 303.4026
• 单一同位素质量: 303.20591045
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(CC)CC
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2C(=O)N(CC)CC)CC
• InChI: InChI=1S/C16H25N5O/c1-5-19(6-2)11-13-9-17-15-14(10-18-21(15)12-13)16(22)20(7-3)8-4/h9-10,12H,5-8,11H2,1-4H3
• InChIKey: PBTIOSLFAUQZEB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(diethylamino)methyl]-N,N-diethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• IUPAC传统名: 6-[(diethylamino)methyl]-N,N-diethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
• 别名: 6-[(diethylamino)methyl]-N,N-diethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5050104
• LogD (pH = 7.4): 0.25541672
• Log P: 1.3195937
• 摩尔折射率: 100.1825 cm^3
• 极化性: 33.32629 Å^3
• 极化表面积: 53.74 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: 4
• 质子供体: 0
• Log P: -0.35
• LOG S: -2.42
• 极化表面积: 53.74 Å^2
• 可自由旋转的化学键: 7