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

• ChemBase编号: 329366
• 分子式: C19H24N6O2
• 平均质量: 368.43286
• 单一同位素质量: 368.19607404
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(Cc2n(ccn2)CC)CC1
• Canonical SMILES: CCn1ccnc1CN1CCC(CC1)C1(NC(=O)NC1=O)c1ccccn1
• InChI: InChI=1S/C19H24N6O2/c1-2-25-12-9-21-16(25)13-24-10-6-14(7-11-24)19(15-5-3-4-8-20-15)17(26)22-18(27)23-19/h3-5,8-9,12,14H,2,6-7,10-11,13H2,1H3,(H2,22,23,26,27)
• InChIKey: MRRWOBIDBWYZIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.74484
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.8892255
• LogD (pH = 7.4): 0.3440088
• Log P: 0.47740522
• 摩尔折射率: 99.6486 cm^3
• 极化性: 38.518723 Å^3
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.51
• LOG S: -2.32
• 极化表面积: 92.15 Å^2
• 可自由旋转的化学键: 5