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

• ChemBase编号: 743952
• 分子式: C18H22N4O
• 平均质量: 310.39348
• 单一同位素质量: 310.17936134
• SMILES: c12c(cnn1cc(cn2)CN(CCOC)CC)c1ccccc1
• Canonical SMILES: COCCN(Cc1cnc2n(c1)ncc2c1ccccc1)CC
• InChI: InChI=1S/C18H22N4O/c1-3-21(9-10-23-2)13-15-11-19-18-17(12-20-22(18)14-15)16-7-5-4-6-8-16/h4-8,11-12,14H,3,9-10,13H2,1-2H3
• InChIKey: VTIGASVKUWVZLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl(2-methoxyethyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• IUPAC传统名: ethyl(2-methoxyethyl)({3-phenylpyrazolo[1,5-a]pyrimidin-6-yl}methyl)amine
• 别名: N-ethyl-2-methoxy-N-[(3-phenylpyrazolo[1,5-a]pyrimidin-6-yl)methyl]ethanamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16730765
• LogD (pH = 7.4): 1.9197218
• Log P: 2.5514271
• 摩尔折射率: 103.2446 cm^3
• 极化性: 36.63716 Å^3
• 极化表面积: 42.66 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: 0.79
• LOG S: -1.13
• 极化表面积: 42.66 Å^2
• 可自由旋转的化学键: 7