N-[2-(2-chlorophenyl)ethyl]-4-{[(1,1-dioxo-1λ6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

• ChemBase编号: 864016
• 分子式: C21H23ClN4O3S2
• 平均质量: 479.01532
• 单一同位素质量: 478.0900103
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NCCc1c(Cl)cccc1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)NCCc1ccccc1Cl
• InChI: InChI=1S/C21H23ClN4O3S2/c1-13-17-19(24-10-14-7-9-31(28,29)11-14)25-12-26-21(17)30-18(13)20(27)23-8-6-15-4-2-3-5-16(15)22/h2-5,12,14H,6-11H2,1H3,(H,23,27)(H,24,25,26)
• InChIKey: AVAFJDDZCDUBLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(2-chlorophenyl)ethyl]-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[2-(2-chlorophenyl)ethyl]-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(2-chlorophenyl)ethyl]-4-{[(1,1-dioxidotetrahydro-3-thienyl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide

理论计算性质

JChem

• Acid pKa: 14.626013
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.593884
• LogD (pH = 7.4): 2.5954266
• Log P: 2.5954463
• 摩尔折射率: 125.4433 cm^3
• 极化性: 47.673454 Å^3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.39
• LOG S: -6.3
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7