5-(2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione

• ChemBase编号: 451612
• 分子式: C17H22ClN5O3
• 平均质量: 379.84128
• 单一同位素质量: 379.14111727
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(Cc2cnc(Cl)cc2)CC1)C)C
• Canonical SMILES: Clc1ccc(cn1)CN1CCN(CC1)C(=O)CC1C(=O)N(C(=O)N1C)C
• InChI: InChI=1S/C17H22ClN5O3/c1-20-13(16(25)21(2)17(20)26)9-15(24)23-7-5-22(6-8-23)11-12-3-4-14(18)19-10-12/h3-4,10,13H,5-9,11H2,1-2H3
• InChIKey: OMKFMKMATIBDTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione
• IUPAC传统名: 5-(2-{4-[(6-chloropyridin-3-yl)methyl]piperazin-1-yl}-2-oxoethyl)-1,3-dimethylimidazolidine-2,4-dione
• 别名: 5-(2-{4-[(6-chloro-3-pyridinyl)methyl]-1-piperazinyl}-2-oxoethyl)-1,3-dimethyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.18101
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5956061
• LogD (pH = 7.4): -0.2637651
• Log P: -0.25736436
• 摩尔折射率: 97.3563 cm^3
• 极化性: 37.251987 Å^3
• 极化表面积: 77.06 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: 0
• Log P: -1.2
• LOG S: -2.25
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 4