1-[1-(4-{[2-(2-fluorophenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase编号: 844497
• 分子式: C26H32FN5O2S
• 平均质量: 497.6279832
• 单一同位素质量: 497.22607451
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCc1ccccc1F)ncn2
• InChI: InChI=1S/C26H32FN5O2S/c1-17-22-24(28-11-6-18-4-2-3-5-21(18)27)29-16-30-25(22)35-23(17)26(34)32-12-7-19(8-13-32)31-14-9-20(33)10-15-31/h2-5,16,19-20,33H,6-15H2,1H3,(H,28,29,30)
• InChIKey: SXHCBBMYMFPRKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(4-{[2-(2-fluorophenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC传统名: 1-[1-(4-{[2-(2-fluorophenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carbonyl)piperidin-4-yl]piperidin-4-ol
• 别名: 1'-[(4-{[2-(2-fluorophenyl)ethyl]amino}-5-methylthieno[2,3-d]pyrimidin-6-yl)carbonyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179193
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.38951594
• LogD (pH = 7.4): 1.2122786
• Log P: 2.8050132
• 摩尔折射率: 138.9788 cm^3
• 极化性: 51.79315 Å^3
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.28
• LOG S: -5.75
• 极化表面积: 81.59 Å^2
• 可自由旋转的化学键: 6