N-ethyl-2,2-dimethyl-N-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)oxan-4-amine

• ChemBase编号: 677056
• 分子式: C22H28N4O
• 平均质量: 364.48392
• 单一同位素质量: 364.22631154
• SMILES: c12c(cnn1cc(cn2)CN(C1CC(OCC1)(C)C)CC)c1ccccc1
• Canonical SMILES: CCN(C1CCOC(C1)(C)C)Cc1cnc2n(c1)ncc2c1ccccc1
• InChI: InChI=1S/C22H28N4O/c1-4-25(19-10-11-27-22(2,3)12-19)15-17-13-23-21-20(14-24-26(21)16-17)18-8-6-5-7-9-18/h5-9,13-14,16,19H,4,10-12,15H2,1-3H3
• InChIKey: NPSGVLZTQQRKJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-ethyl-2,2-dimethyl-N-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)oxan-4-amine
• IUPAC传统名: N-ethyl-2,2-dimethyl-N-({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)oxan-4-amine
• 别名: (2,2-dimethyltetrahydro-2H-pyran-4-yl)ethyl[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.039249297
• LogD (pH = 7.4): 1.6166211
• Log P: 3.2567406
• 摩尔折射率: 119.7336 cm^3
• 极化性: 43.282955 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.23
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 5