5-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-5-(pyridin-2-yl)-3-[2-(thiophen-2-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 774409
• 分子式: C26H29N5O3S
• 平均质量: 491.60516
• 单一同位素质量: 491.19911081
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)c2c(cc([nH]2)C)C)CC1)CCc1sccc1
• Canonical SMILES: O=C1NC(C(=O)N1CCc1cccs1)(C1CCN(CC1)C(=O)c1[nH]c(cc1C)C)c1ccccn1
• InChI: InChI=1S/C26H29N5O3S/c1-17-16-18(2)28-22(17)23(32)30-12-8-19(9-13-30)26(21-7-3-4-11-27-21)24(33)31(25(34)29-26)14-10-20-6-5-15-35-20/h3-7,11,15-16,19,28H,8-10,12-14H2,1-2H3,(H,29,34)
• InChIKey: GUJSAUIPSJNWIJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.557136
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.1550431
• LogD (pH = 7.4): 3.1610007
• Log P: 3.16138
• 摩尔折射率: 134.1424 cm^3
• 极化性: 50.753014 Å^3
• 极化表面积: 98.4 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: 4
• 质子供体: 2
• Log P: 1.79
• LOG S: -7.49
• 极化表面积: 98.4 Å^2
• 可自由旋转的化学键: 6