ethyl 6-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

• ChemBase编号: 659547
• 分子式: C21H24N4O2
• 平均质量: 364.44086
• 单一同位素质量: 364.18992603
• SMILES: c12c(cnn1cc(cn2)CN(C1c2c(CCC1)cccc2)C)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn2c1ncc(c2)CN(C1CCCc2c1cccc2)C
• InChI: InChI=1S/C21H24N4O2/c1-3-27-21(26)18-12-23-25-14-15(11-22-20(18)25)13-24(2)19-10-6-8-16-7-4-5-9-17(16)19/h4-5,7,9,11-12,14,19H,3,6,8,10,13H2,1-2H3
• InChIKey: ZIOIUCDYJWFWQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 6-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• IUPAC传统名: ethyl 6-{[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)amino]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate
• 别名: ethyl 6-{[methyl(1,2,3,4-tetrahydro-1-naphthalenyl)amino]methyl}pyrazolo[1,5-a]pyrimidine-3-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91688967
• LogD (pH = 7.4): 2.6861827
• Log P: 3.6679204
• 摩尔折射率: 115.8846 cm^3
• 极化性: 40.018642 Å^3
• 极化表面积: 59.73 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: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -3.1
• 极化表面积: 59.73 Å^2
• 可自由旋转的化学键: 6