N-(2-methoxyethyl)-6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine

• ChemBase编号: 722923
• 分子式: C18H27N5O3S
• 平均质量: 393.50368
• 单一同位素质量: 393.18346075
• SMILES: c1(c(c2c(s1)ncnc2NCCOC)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCNc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)CCOC
• InChI: InChI=1S/C18H27N5O3S/c1-13-14-16(19-4-10-25-2)20-12-21-17(14)27-15(13)18(24)23-7-5-22(6-8-23)9-11-26-3/h12H,4-11H2,1-3H3,(H,19,20,21)
• InChIKey: KUYQUYIGVWEOMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-methoxyethyl)-6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• IUPAC传统名: N-(2-methoxyethyl)-6-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5-methylthieno[2,3-d]pyrimidin-4-amine
• 别名: N-(2-methoxyethyl)-6-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-5-methylthieno[2,3-d]pyrimidin-4-amine

理论计算性质

JChem

• Acid pKa: 17.699768
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.29127362
• LogD (pH = 7.4): 1.0318133
• Log P: 1.0574797
• 摩尔折射率: 108.3565 cm^3
• 极化性: 40.45057 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.51
• LOG S: -2.2
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 6