1-(4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 594731
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c12c(sc(c2CC)C)ncnc1N1CCN(C(=O)COC)CCC1
• Canonical SMILES: COCC(=O)N1CCCN(CC1)c1ncnc2c1c(CC)c(s2)C
• InChI: InChI=1S/C17H24N4O2S/c1-4-13-12(2)24-17-15(13)16(18-11-19-17)21-7-5-6-20(8-9-21)14(22)10-23-3/h11H,4-10H2,1-3H3
• InChIKey: JKPBDBHBTIWWRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(4-{5-ethyl-6-methylthieno[2,3-d]pyrimidin-4-yl}-1,4-diazepan-1-yl)-2-methoxyethanone
• 别名: 5-ethyl-4-[4-(methoxyacetyl)-1,4-diazepan-1-yl]-6-methylthieno[2,3-d]pyrimidine

理论计算性质

JChem

• Acid pKa: 19.824701
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5527642
• LogD (pH = 7.4): 2.5593421
• Log P: 2.5594268
• 摩尔折射率: 97.0957 cm^3
• 极化性: 36.478134 Å^3
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.43
• 极化表面积: 58.56 Å^2
• 可自由旋转的化学键: 4