4-(5,6-dimethylpyrimidin-4-yl)-2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholine

• ChemBase编号: 656183
• 分子式: C14H21N7O2
• 平均质量: 319.36224
• 单一同位素质量: 319.17567295
• SMILES: c1(nn(nn1)CCOC)C1CN(c2c(c(ncn2)C)C)CCO1
• Canonical SMILES: COCCn1nnc(n1)C1OCCN(C1)c1ncnc(c1C)C
• InChI: InChI=1S/C14H21N7O2/c1-10-11(2)15-9-16-14(10)20-4-7-23-12(8-20)13-17-19-21(18-13)5-6-22-3/h9,12H,4-8H2,1-3H3
• InChIKey: DIDKSBMKCKUSOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5,6-dimethylpyrimidin-4-yl)-2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholine
• IUPAC传统名: 4-(5,6-dimethylpyrimidin-4-yl)-2-[2-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine
• 别名: 4-(5,6-dimethylpyrimidin-4-yl)-2-[2-(2-methoxyethyl)-2H-tetrazol-5-yl]morpholine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.862366
• LogD (pH = 7.4): 1.2978652
• Log P: 1.3077282
• 摩尔折射率: 98.2508 cm^3
• 极化性: 31.417418 Å^3
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: -0.49
• LOG S: -2.12
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 5