6-[(diethylamino)methyl]-N-(2,2-dimethyloxan-4-yl)-N-ethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

• ChemBase编号: 846905
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: c1(c2n(nc1)cc(cn2)CN(CC)CC)C(=O)N(C1CC(OCC1)(C)C)CC
• Canonical SMILES: CCN(C(=O)c1cnn2c1ncc(c2)CN(CC)CC)C1CCOC(C1)(C)C
• InChI: InChI=1S/C21H33N5O2/c1-6-24(7-2)14-16-12-22-19-18(13-23-26(19)15-16)20(27)25(8-3)17-9-10-28-21(4,5)11-17/h12-13,15,17H,6-11,14H2,1-5H3
• InChIKey: WSYZKYYRROVXPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 0.31
• LOG S: -3.6
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 0

JChem

• 摩尔折射率: 122.9664 cm^3
• 极化性: 42.50079 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2034744
• LogD (pH = 7.4): 0.5569538
• Log P: 1.6211234