5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione

• ChemBase编号: 670251
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C1(=O)NC(=O)NC1(c1cnccc1)C1CCN(Cc2nc([nH]c2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)Cc1c[nH]c(n1)C)c1cccnc1
• InChI: InChI=1S/C18H22N6O2/c1-12-20-10-15(21-12)11-24-7-4-13(5-8-24)18(14-3-2-6-19-9-14)16(25)22-17(26)23-18/h2-3,6,9-10,13H,4-5,7-8,11H2,1H3,(H,20,21)(H2,22,23,25,26)
• InChIKey: GVQXSCMAKOIWJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2-methyl-1H-imidazol-4-yl)methyl]piperidin-4-yl}-5-pyridin-3-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 9.782494
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.17121
• LogD (pH = 7.4): -0.6722697
• Log P: -0.35755897
• 摩尔折射率: 94.9668 cm^3
• 极化性: 36.684887 Å^3
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -0.98
• LOG S: -2.26
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4