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

• ChemBase编号: 528403
• 分子式: C15H19N7O2S
• 平均质量: 361.42206
• 单一同位素质量: 361.13209388
• SMILES: c1(n(nnn1)CCOC)C1CN(c2c3c(nc(n2)C)scc3)CCO1
• Canonical SMILES: COCCn1nnnc1C1OCCN(C1)c1nc(C)nc2c1ccs2
• InChI: InChI=1S/C15H19N7O2S/c1-10-16-13(11-3-8-25-15(11)17-10)21-4-7-24-12(9-21)14-18-19-20-22(14)5-6-23-2/h3,8,12H,4-7,9H2,1-2H3
• InChIKey: YQJKTQPDDCFNBO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methoxyethyl)-1H-1,2,3,4-tetrazol-5-yl]-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholine
• IUPAC传统名: 2-[1-(2-methoxyethyl)-1,2,3,4-tetrazol-5-yl]-4-{2-methylthieno[2,3-d]pyrimidin-4-yl}morpholine
• 别名: 4-{2-[1-(2-methoxyethyl)-1H-tetrazol-5-yl]morpholin-4-yl}-2-methylthieno[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): 1.4968561
• LogD (pH = 7.4): 1.5941418
• Log P: 1.5955386
• 摩尔折射率: 106.661 cm^3
• 极化性: 35.18709 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: 0.04
• LOG S: -3.18
• 极化表面积: 91.08 Å^2
• 可自由旋转的化学键: 5