1-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione

• ChemBase编号: 502802
• 分子式: C16H21N5O3
• 平均质量: 331.36964
• 单一同位素质量: 331.16443956
• SMILES: C1(=O)NC(=O)CN1CC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C1NC(=O)N(C1)CC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C16H21N5O3/c1-12-3-2-4-17-13(12)9-19-5-7-20(8-6-19)15(23)11-21-10-14(22)18-16(21)24/h2-4H,5-11H2,1H3,(H,18,22,24)
• InChIKey: YQKUIDJHVPWFCV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• IUPAC传统名: 1-(2-{4-[(3-methylpyridin-2-yl)methyl]piperazin-1-yl}-2-oxoethyl)imidazolidine-2,4-dione
• 别名: 1-(2-{4-[(3-methyl-2-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.61783
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7121443
• LogD (pH = 7.4): -1.1758342
• Log P: -1.159338
• 摩尔折射率: 86.6678 cm^3
• 极化性: 33.366272 Å^3
• 极化表面积: 85.85 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: 1
• Log P: -1.11
• LOG S: -0.68
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 4