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

• ChemBase编号: 358561
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(nccc3)cc2)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)c1ccc2c(c1)cccn2
• InChI: InChI=1S/C26H29N5O3S/c1-3-26(24(33)31(25(34)29-26)14-10-22-17(2)28-16-35-22)20-8-12-30(13-9-20)23(32)19-6-7-21-18(15-19)5-4-11-27-21/h4-7,11,15-16,20H,3,8-10,12-14H2,1-2H3,(H,29,34)
• InChIKey: OURYQZOEXXKIBB-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-(quinoline-6-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-(quinoline-6-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(6-quinolinylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.237945
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5889647
• LogD (pH = 7.4): 2.6023307
• Log P: 2.6025672
• 摩尔折射率: 133.1195 cm^3
• 极化性: 51.97067 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: 1.9
• LOG S: -6.56
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 5