6-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one

• ChemBase编号: 461722
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: c12c(sc(c1C)C(=O)N1CCN(S(=O)(=O)C)CCC1)nc([nH]c2=O)C
• Canonical SMILES: Cc1nc2sc(c(c2c(=O)[nH]1)C)C(=O)N1CCCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C15H20N4O4S2/c1-9-11-13(20)16-10(2)17-14(11)24-12(9)15(21)18-5-4-6-19(8-7-18)25(3,22)23/h4-8H2,1-3H3,(H,16,17,20)
• InChIKey: UAVWUANVJYFHEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2,5-dimethyl-3H,4H-thieno[2,3-d]pyrimidin-4-one
• IUPAC传统名: 6-(4-methanesulfonyl-1,4-diazepane-1-carbonyl)-2,5-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
• 别名: 2,5-dimethyl-6-{[4-(methylsulfonyl)-1,4-diazepan-1-yl]carbonyl}thieno[2,3-d]pyrimidin-4(3H)-one

理论计算性质

JChem

• Acid pKa: 9.544568
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7073319
• LogD (pH = 7.4): -0.7099947
• Log P: -0.7072559
• 摩尔折射率: 96.1404 cm^3
• 极化性: 35.95071 Å^3
• 极化表面积: 99.15 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.11
• 极化表面积: 103.44 Å^2
• 可自由旋转的化学键: 1