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

• ChemBase编号: 444846
• 分子式: C20H20F2N4O3S2
• 平均质量: 466.5246064
• 单一同位素质量: 466.09448896
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NCc1cc(cc(c1)F)F
• Canonical SMILES: Fc1cc(CNC(=O)c2sc3c(c2C)c(NCC2CCS(=O)(=O)C2)ncn3)cc(c1)F
• InChI: InChI=1S/C20H20F2N4O3S2/c1-11-16-18(23-7-12-2-3-31(28,29)9-12)25-10-26-20(16)30-17(11)19(27)24-8-13-4-14(21)6-15(22)5-13/h4-6,10,12H,2-3,7-9H2,1H3,(H,24,27)(H,23,25,26)
• InChIKey: WWSDPNIGTDLBAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,5-difluorophenyl)methyl]-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• IUPAC传统名: N-[(3,5-difluorophenyl)methyl]-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-(3,5-difluorobenzyl)-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: 14.53945
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.9865854
• LogD (pH = 7.4): 1.9881246
• Log P: 1.9881443
• 摩尔折射率: 116.3163 cm^3
• 极化性: 43.416935 Å^3
• 极化表面积: 101.05 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: 1.84
• LOG S: -6.06
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 6