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

• ChemBase编号: 585303
• 分子式: C21H26N4O
• 平均质量: 350.45734
• 单一同位素质量: 350.21066147
• SMILES: c12c(cnn1cc(cn2)CN(CC1CCOCC1)CC)c1ccccc1
• Canonical SMILES: CCN(Cc1cnc2n(c1)ncc2c1ccccc1)CC1CCOCC1
• InChI: InChI=1S/C21H26N4O/c1-2-24(14-17-8-10-26-11-9-17)15-18-12-22-21-20(13-23-25(21)16-18)19-6-4-3-5-7-19/h3-7,12-13,16-17H,2,8-11,14-15H2,1H3
• InChIKey: BWOVGVONXRHAMX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.2306122
• LogD (pH = 7.4): 1.3100708
• Log P: 3.0201895
• 摩尔折射率: 115.4946 cm^3
• 极化性: 41.436844 Å^3
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.03
• LOG S: -2.48
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 6