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

• ChemBase编号: 596010
• 分子式: C24H25N5O3S2
• 平均质量: 495.617
• 单一同位素质量: 495.13988169
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)Cc2ncsc2)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)Cc1cscn1)c1ccccn1
• InChI: InChI=1S/C24H25N5O3S2/c30-21(14-18-15-33-16-26-18)28-10-6-17(7-11-28)24(20-5-1-2-9-25-20)22(31)29(23(32)27-24)12-8-19-4-3-13-34-19/h1-5,9,13,15-17H,6-8,10-12,14H2,(H,27,32)
• InChIKey: MLRNSJGRNTWOCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(pyridin-2-yl)-5-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(pyridin-2-yl)-5-{1-[2-(1,3-thiazol-4-yl)acetyl]piperidin-4-yl}-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-(2-pyridinyl)-5-[1-(1,3-thiazol-4-ylacetyl)-4-piperidinyl]-3-[2-(2-thienyl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.25161
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4667807
• LogD (pH = 7.4): 2.4726338
• Log P: 2.4733207
• 摩尔折射率: 128.203 cm^3
• 极化性: 49.392544 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: 2.04
• LOG S: -5.97
• 极化表面积: 95.5 Å^2
• 可自由旋转的化学键: 7