1-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)imidazolidine-2,4-dione

• ChemBase编号: 731872
• 分子式: C12H13N3O3S
• 平均质量: 279.31492
• 单一同位素质量: 279.06776229
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1Cc2c(scc2)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCc2c(C1)ccs2
• InChI: InChI=1S/C12H13N3O3S/c16-10-6-15(12(18)13-10)7-11(17)14-3-1-9-8(5-14)2-4-19-9/h2,4H,1,3,5-7H2,(H,13,16,18)
• InChIKey: RHZVUEQJUOILDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-oxo-2-{4H,5H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-oxo-2-{4H,6H,7H-thieno[3,2-c]pyridin-5-yl}ethyl)imidazolidine-2,4-dione
• 别名: 1-[2-(6,7-dihydrothieno[3,2-c]pyridin-5(4H)-yl)-2-oxoethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.617744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.4309413
• LogD (pH = 7.4): -0.43350115
• Log P: -0.4309086
• 摩尔折射率: 68.5655 cm^3
• 极化性: 26.025608 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: -0.04
• LOG S: -2.08
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 2