4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine

• ChemBase编号: 714989
• 分子式: C17H24N8O2
• 平均质量: 372.42486
• 单一同位素质量: 372.20222205
• SMILES: c12n(ncc1CN1CC(c3n(nnn3)CCOC)OCC1)c(cc(n2)C)C
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1cnn2c1nc(C)cc2C
• InChI: InChI=1S/C17H24N8O2/c1-12-8-13(2)25-16(19-12)14(9-18-25)10-23-4-7-27-15(11-23)17-20-21-22-24(17)5-6-26-3/h8-9,15H,4-7,10-11H2,1-3H3
• InChIKey: JWTNERNHBZTMFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholine
• IUPAC传统名: 4-({5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl}methyl)-2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine
• 别名: 3-({2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}methyl)-5,7-dimethylpyrazolo[1,5-a]pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.4328801
• LogD (pH = 7.4): 0.03790841
• Log P: 0.048886668
• 摩尔折射率: 123.337 cm^3
• 极化性: 37.47514 Å^3
• 极化表面积: 95.49 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: 8
• 质子供体: 0
• Log P: -0.61
• LOG S: -1.7
• 极化表面积: 95.49 Å^2
• 可自由旋转的化学键: 6