5-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 843783
• 分子式: C14H19N5O3S
• 平均质量: 337.39736
• 单一同位素质量: 337.12086049
• SMILES: N1C(=O)NC(C1=O)CC(=O)N1CCN(Cc2nc(sc2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CC(=O)N1CCN(CC1)Cc1csc(n1)C
• InChI: InChI=1S/C14H19N5O3S/c1-9-15-10(8-23-9)7-18-2-4-19(5-3-18)12(20)6-11-13(21)17-14(22)16-11/h8,11H,2-7H2,1H3,(H2,16,17,21,22)
• InChIKey: FKXKKFVKRCLLOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 5-(2-{4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.6261
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6930009
• LogD (pH = 7.4): -1.4546065
• Log P: -1.4479365
• 摩尔折射率: 82.9806 cm^3
• 极化性: 32.12585 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -1.5
• LOG S: -1.69
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 4