6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 513284
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)N1C2CC(C1)CC2
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)N1CC2CC1CC2
• InChI: InChI=1S/C17H22N4O2S/c1-10-13-15(18-5-6-23-2)19-9-20-16(13)24-14(10)17(22)21-8-11-3-4-12(21)7-11/h9,11-12H,3-8H2,1-2H3,(H,18,19,20)
• InChIKey: RBWHNPIVZOVJAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: 6-{2-azabicyclo[2.2.1]heptane-2-carbonyl}-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: 6-(2-azabicyclo[2.2.1]hept-2-ylcarbonyl)-N-(2-methoxyethyl)-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.699638
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0574322
• LogD (pH = 7.4): 2.05889
• Log P: 2.058909
• 摩尔折射率: 95.8151 cm^3
• 极化性: 35.647274 Å^3
• 极化表面积: 67.35 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: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.71
• 极化表面积: 67.35 Å^2
• 可自由旋转的化学键: 4