4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholine

• ChemBase编号: 537843
• 分子式: C16H21N7O2S
• 平均质量: 375.44864
• 单一同位素质量: 375.14774395
• SMILES: c1(nn(nn1)CCOC)C1CN(c2c3c(sc(c3C)C)ncn2)CCO1
• Canonical SMILES: COCCn1nnc(n1)C1OCCN(C1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C16H21N7O2S/c1-10-11(2)26-16-13(10)15(17-9-18-16)22-4-7-25-12(8-22)14-19-21-23(20-14)5-6-24-3/h9,12H,4-8H2,1-3H3
• InChIKey: UEDGQNSTYSDYNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-[2-(2-methoxyethyl)-2H-1,2,3,4-tetrazol-5-yl]morpholine
• IUPAC传统名: 4-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-2-[2-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]morpholine
• 别名: 4-{2-[2-(2-methoxyethyl)-2H-tetrazol-5-yl]morpholin-4-yl}-5,6-dimethylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 2.9872348
• LogD (pH = 7.4): 2.993524
• Log P: 2.993605
• 摩尔折射率: 112.0083 cm^3
• 极化性: 36.921677 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: 0.75
• LOG S: -2.58
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 5