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

• ChemBase编号: 380368
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(Cc2n(ccn2)C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C15H22N6O3/c1-19-5-4-16-12(19)10-20-6-8-21(9-7-20)13(22)3-2-11-14(23)18-15(24)17-11/h4-5,11H,2-3,6-10H2,1H3,(H2,17,18,23,24)
• InChIKey: YEXVEDVMAFCVEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-{4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}-3-oxopropyl)imidazolidine-2,4-dione
• 别名: 5-(3-{4-[(1-methyl-1H-imidazol-2-yl)methyl]-1-piperazinyl}-3-oxopropyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.638257
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4563997
• LogD (pH = 7.4): -1.8682102
• Log P: -1.8442322
• 摩尔折射率: 85.7872 cm^3
• 极化性: 32.957684 Å^3
• 极化表面积: 99.57 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: -1.61
• LOG S: -1.57
• 极化表面积: 99.57 Å^2
• 可自由旋转的化学键: 5