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

• ChemBase编号: 426966
• 分子式: C23H29N5O3S
• 平均质量: 455.57306
• 单一同位素质量: 455.19911081
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2nc(ccc2)C)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)c1cccc(n1)C
• InChI: InChI=1S/C23H29N5O3S/c1-4-23(21(30)28(22(31)26-23)13-10-19-16(3)24-14-32-19)17-8-11-27(12-9-17)20(29)18-7-5-6-15(2)25-18/h5-7,14,17H,4,8-13H2,1-3H3,(H,26,31)
• InChIKey: VTRHPOHTRMULOZ-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-(6-methylpyridine-2-carbonyl)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-(6-methylpyridine-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-{1-[(6-methyl-2-pyridinyl)carbonyl]-4-piperidinyl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.977345
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7440435
• LogD (pH = 7.4): 1.7443417
• Log P: 1.7444606
• 摩尔折射率: 121.2608 cm^3
• 极化性: 46.28806 Å^3
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.11
• LOG S: -5.94
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5