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

• ChemBase编号: 850078
• 分子式: C25H24FN5O3S
• 平均质量: 493.5531632
• 单一同位素质量: 493.15838887
• SMILES: c1(c(c2c(s1)ncnc2NCCc1c(F)cccc1)C)C(=O)N1CCN(C(=O)c2occc2)CC1
• Canonical SMILES: O=C(c1ccco1)N1CCN(CC1)C(=O)c1sc2c(c1C)c(NCCc1ccccc1F)ncn2
• InChI: InChI=1S/C25H24FN5O3S/c1-16-20-22(27-9-8-17-5-2-3-6-18(17)26)28-15-29-23(20)35-21(16)25(33)31-12-10-30(11-13-31)24(32)19-7-4-14-34-19/h2-7,14-15H,8-13H2,1H3,(H,27,28,29)
• InChIKey: ZFLLIZCKYQSHKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.004261
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.4470444
• LogD (pH = 7.4): 3.448563
• Log P: 3.4485824
• 摩尔折射率: 133.1861 cm^3
• 极化性: 48.693096 Å^3
• 极化表面积: 91.57 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: 1
• Log P: 3.71
• LOG S: -6.63
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 6