3-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 826410
• 分子式: C17H26N4O2S
• 平均质量: 350.47894
• 单一同位素质量: 350.17764709
• SMILES: N1(C(=O)NC(C1=O)(C1CCNCC1)CCC)Cc1sc(nc1C)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)Cc1sc(nc1C)C)C1CCNCC1
• InChI: InChI=1S/C17H26N4O2S/c1-4-7-17(13-5-8-18-9-6-13)15(22)21(16(23)20-17)10-14-11(2)19-12(3)24-14/h13,18H,4-10H2,1-3H3,(H,20,23)
• InChIKey: CINLYEYGYRCLBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(dimethyl-1,3-thiazol-5-yl)methyl]-5-(piperidin-4-yl)-5-propylimidazolidine-2,4-dione
• 别名: 3-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-piperidin-4-yl-5-propylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.464614
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9629346
• LogD (pH = 7.4): -1.2913806
• Log P: 1.0712906
• 摩尔折射率: 93.1381 cm^3
• 极化性: 36.246857 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.1
• LOG S: -3.55
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 5