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

• ChemBase编号: 826355
• 分子式: C17H23N5O3
• 平均质量: 345.39622
• 单一同位素质量: 345.18008962
• SMILES: N1C(=O)NC(C1=O)CCC(=O)N1CCN(Cc2ncccc2C)CC1
• Canonical SMILES: O=C1NC(=O)C(N1)CCC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C17H23N5O3/c1-12-3-2-6-18-14(12)11-21-7-9-22(10-8-21)15(23)5-4-13-16(24)20-17(25)19-13/h2-3,6,13H,4-5,7-11H2,1H3,(H2,19,20,24,25)
• InChIKey: RKERZQCRHAWOCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -1.2170893
• LogD (pH = 7.4): -0.6626088
• Log P: -0.64538383
• 摩尔折射率: 90.9708 cm^3
• 极化性: 35.197754 Å^3
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.637966
• 质子受体: 5
• 质子供体: 2

Provided by Chembridge

• Log P: -1.23
• LOG S: -0.68
• 极化表面积: 94.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2