5-[2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetyl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 554811
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1Cc2c(sc(c2)C(=O)NC)CC1)C)C
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C16H20N4O4S/c1-17-14(22)12-6-9-8-20(5-4-11(9)25-12)13(21)7-10-15(23)19(3)16(24)18(10)2/h6,10H,4-5,7-8H2,1-3H3,(H,17,22)
• InChIKey: DFLOMWDJGIWGQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetyl]-N-methyl-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: 5-[2-(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetyl]-N-methyl-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: 5-[(1,3-dimethyl-2,5-dioxoimidazolidin-4-yl)acetyl]-N-methyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.636773
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.5515078
• LogD (pH = 7.4): -0.55150795
• Log P: -0.5515077
• 摩尔折射率: 91.6661 cm^3
• 极化性: 34.433685 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.44
• LOG S: -1.94
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 3