1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(furan-3-carbonyl)-1,4-diazepane

• ChemBase编号: 377370
• 分子式: C18H20N4O2S
• 平均质量: 356.442
• 单一同位素质量: 356.1306969
• SMILES: c12c(sc(c2C)C)ncnc1N1CCN(C(=O)c2cocc2)CCC1
• Canonical SMILES: O=C(c1cocc1)N1CCCN(CC1)c1ncnc2c1c(C)c(s2)C
• InChI: InChI=1S/C18H20N4O2S/c1-12-13(2)25-17-15(12)16(19-11-20-17)21-5-3-6-22(8-7-21)18(23)14-4-9-24-10-14/h4,9-11H,3,5-8H2,1-2H3
• InChIKey: XQYOZOFARLFJIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(furan-3-carbonyl)-1,4-diazepane
• IUPAC传统名: 1-{5,6-dimethylthieno[2,3-d]pyrimidin-4-yl}-4-(furan-3-carbonyl)-1,4-diazepane
• 别名: 4-[4-(3-furoyl)-1,4-diazepan-1-yl]-5,6-dimethylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.2765043
• LogD (pH = 7.4): 3.283312
• Log P: 3.2833996
• 摩尔折射率: 99.2252 cm^3
• 极化性: 36.51626 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.3
• LOG S: -3.76
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 2