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

• ChemBase编号: 703488
• 分子式: C22H26N4O3S2
• 平均质量: 458.59684
• 单一同位素质量: 458.14463271
• SMILES: c1(c(c2c(s1)ncnc2NCC1CS(=O)(=O)CC1)C)C(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)c1sc2c(c1C)c(NCC1CCS(=O)(=O)C1)ncn2)Cc1ccccc1
• InChI: InChI=1S/C22H26N4O3S2/c1-3-26(12-16-7-5-4-6-8-16)22(27)19-15(2)18-20(24-14-25-21(18)30-19)23-11-17-9-10-31(28,29)13-17/h4-8,14,17H,3,9-13H2,1-2H3,(H,23,24,25)
• InChIKey: YIPIJODZQUCTIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.00895
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.281688
• LogD (pH = 7.4): 2.283205
• Log P: 2.2832243
• 摩尔折射率: 125.5288 cm^3
• 极化性: 47.599335 Å^3
• 极化表面积: 92.26 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: 1
• Log P: 1.99
• LOG S: -4.67
• 极化表面积: 92.26 Å^2
• 可自由旋转的化学键: 6