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

• ChemBase编号: 556409
• 分子式: C25H33N5O3S
• 平均质量: 483.62622
• 单一同位素质量: 483.23041094
• SMILES: c1(c(c2c(s1)ncnc2NC(COC)CC)C)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: COCC(Nc1ncnc2c1c(C)c(s2)C(=O)N1CCN(CC1)c1ccccc1OCC)CC
• InChI: InChI=1S/C25H33N5O3S/c1-5-18(15-32-4)28-23-21-17(3)22(34-24(21)27-16-26-23)25(31)30-13-11-29(12-14-30)19-9-7-8-10-20(19)33-6-2/h7-10,16,18H,5-6,11-15H2,1-4H3,(H,26,27,28)
• InChIKey: JFCHVUSQJFXLLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.94153
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.1322026
• LogD (pH = 7.4): 4.1337895
• Log P: 4.1338096
• 摩尔折射率: 137.9661 cm^3
• 极化性: 51.450195 Å^3
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.55
• LOG S: -5.83
• 极化表面积: 79.82 Å^2
• 可自由旋转的化学键: 5