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

• ChemBase编号: 480548
• 分子式: C18H22N6O2
• 平均质量: 354.40628
• 单一同位素质量: 354.18042397
• SMILES: C1(C(=O)NC(=O)N1)(c1ncccc1)C1CCN(Cc2c(nc[nH]2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)(C1CCN(CC1)Cc1[nH]cnc1C)c1ccccn1
• InChI: InChI=1S/C18H22N6O2/c1-12-14(21-11-20-12)10-24-8-5-13(6-9-24)18(15-4-2-3-7-19-15)16(25)22-17(26)23-18/h2-4,7,11,13H,5-6,8-10H2,1H3,(H,20,21)(H2,22,23,25,26)
• InChIKey: LKIOQXXXALZUBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.766297
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.4323957
• LogD (pH = 7.4): -0.6078124
• Log P: -0.12487397
• 摩尔折射率: 95.1453 cm^3
• 极化性: 36.687542 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: -0.31
• LOG S: -2.83
• 极化表面积: 103.01 Å^2
• 可自由旋转的化学键: 4