5-({2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}methyl)-N,N-dimethylpyridin-2-amine

• ChemBase编号: 825694
• 分子式: C16H25N7O2
• 平均质量: 347.4154
• 单一同位素质量: 347.20697308
• SMILES: c1(n(nnn1)CCOC)C1CN(Cc2cnc(N(C)C)cc2)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)Cc1ccc(nc1)N(C)C
• InChI: InChI=1S/C16H25N7O2/c1-21(2)15-5-4-13(10-17-15)11-22-6-9-25-14(12-22)16-18-19-20-23(16)7-8-24-3/h4-5,10,14H,6-9,11-12H2,1-3H3
• InChIKey: MQNBPDRSGXTDKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}methyl)-N,N-dimethylpyridin-2-amine
• IUPAC传统名: 5-({2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholin-4-yl}methyl)-N,N-dimethylpyridin-2-amine
• 别名: 5-({2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}methyl)-N,N-dimethylpyridin-2-amine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): -0.24867515
• LogD (pH = 7.4): 0.5001503
• Log P: 0.52305734
• 摩尔折射率: 108.4654 cm^3
• 极化性: 35.78522 Å^3
• 极化表面积: 81.43 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: 7
• 质子供体: 0
• Log P: -0.44
• LOG S: -1.66
• 极化表面积: 81.43 Å^2
• 可自由旋转的化学键: 7