5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 316568
• 分子式: C25H33N5O3S
• 平均质量: 483.62622
• 单一同位素质量: 483.23041094
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2c(nc(s2)C)C)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1sc(nc1C)C)C
• InChI: InChI=1S/C25H33N5O3S/c1-16(2)8-11-25(23(32)30(24(33)28-25)15-20-7-5-6-12-26-20)19-9-13-29(14-10-19)22(31)21-17(3)27-18(4)34-21/h5-7,12,16,19H,8-11,13-15H2,1-4H3,(H,28,33)
• InChIKey: GXJRQPUTSSOWQP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(dimethyl-1,3-thiazole-5-carbonyl)piperidin-4-yl]-5-(3-methylbutyl)-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2,4-dimethyl-1,3-thiazol-5-yl)carbonyl]-4-piperidinyl}-5-(3-methylbutyl)-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.038328
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.3020966
• LogD (pH = 7.4): 2.3189523
• Log P: 2.319272
• 摩尔折射率: 129.845 cm^3
• 极化性: 49.959377 Å^3
• 极化表面积: 95.5 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: 2.43
• LOG S: -6.45
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6