5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 349579
• 分子式: C26H31N5O2S
• 平均质量: 477.62164
• 单一同位素质量: 477.21984626
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(nccc3)cc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H31N5O2S/c1-3-26(24(32)31(25(33)29-26)14-10-23-18(2)28-17-34-23)21-8-12-30(13-9-21)16-19-6-7-22-20(15-19)5-4-11-27-22/h4-7,11,15,17,21H,3,8-10,12-14,16H2,1-2H3,(H,29,33)
• InChIKey: ZLYQREOAYPVLBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(quinolin-6-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(6-quinolinylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.453756
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.17393817
• LogD (pH = 7.4): 1.8775759
• Log P: 3.2459714
• 摩尔折射率: 132.7904 cm^3
• 极化性: 52.487366 Å^3
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.97
• LOG S: -5.51
• 极化表面积: 78.43 Å^2
• 可自由旋转的化学键: 6