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

• ChemBase编号: 769717
• 分子式: C21H28N4O3S2
• 平均质量: 448.60202
• 单一同位素质量: 448.16028278
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)NCCC1=CCCCC1
• Canonical SMILES: O=C(c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)NCCC1=CCCCC1
• InChI: InChI=1S/C21H28N4O3S2/c1-14-17-19(23-11-16-8-10-30(27,28)12-16)24-13-25-21(17)29-18(14)20(26)22-9-7-15-5-3-2-4-6-15/h5,13,16H,2-4,6-12H2,1H3,(H,22,26)(H,23,24,25)
• InChIKey: BZBOBXOGXPAAQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(cyclohex-1-en-1-yl)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-(cyclohex-1-en-1-yl)ethyl]-4-{[(1,1-dioxo-1λ^6-thiolan-3-yl)methyl]amino}-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
• 别名: N-[2-(1-cyclohexen-1-yl)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: 14.626187
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.0520236
• LogD (pH = 7.4): 2.0535662
• Log P: 2.053586
• 摩尔折射率: 122.5439 cm^3
• 极化性: 46.260223 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: 2.28
• LOG S: -6.08
• 极化表面积: 101.05 Å^2
• 可自由旋转的化学键: 7