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

• ChemBase编号: 737244
• 分子式: C20H28N4O3S2
• 平均质量: 436.59132
• 单一同位素质量: 436.16028278
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N(C1CCCCC1)C
• Canonical SMILES: O=C(c1sc2c(c1C)c(ncn2)NCC1CCS(=O)(=O)C1)N(C1CCCCC1)C
• InChI: InChI=1S/C20H28N4O3S2/c1-13-16-18(21-10-14-8-9-29(26,27)11-14)22-12-23-19(16)28-17(13)20(25)24(2)15-6-4-3-5-7-15/h12,14-15H,3-11H2,1-2H3,(H,21,22,23)
• InChIKey: UDFJFMFZDMNWPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.009274
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.999674
• LogD (pH = 7.4): 2.0011945
• Log P: 2.0012138
• 摩尔折射率: 117.1818 cm^3
• 极化性: 44.672886 Å^3
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.31
• LOG S: -4.92
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 5