3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 321447
• 分子式: C24H37N5O3S
• 平均质量: 475.64728
• 单一同位素质量: 475.26171107
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)CSc2ncccc2)CC1)CCN(C)C
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)CCN(C)C)C1CCN(CC1)C(=O)CSc1ccccn1)C
• InChI: InChI=1S/C24H37N5O3S/c1-18(2)8-11-24(22(31)29(23(32)26-24)16-15-27(3)4)19-9-13-28(14-10-19)21(30)17-33-20-7-5-6-12-25-20/h5-7,12,18-19H,8-11,13-17H2,1-4H3,(H,26,32)
• InChIKey: KNNZXTKPEIUBQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[2-(pyridin-2-ylsulfanyl)acetyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-5-(3-methylbutyl)-5-{1-[(2-pyridinylthio)acetyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.496388
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.67860836
• LogD (pH = 7.4): 1.0713657
• Log P: 2.2180455
• 摩尔折射率: 131.7974 cm^3
• 极化性: 51.19026 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.64
• LOG S: -4.53
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 8