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

• ChemBase编号: 747707
• 分子式: C19H27N5O3
• 平均质量: 373.44938
• 单一同位素质量: 373.21138975
• SMILES: N1(C(=O)NC(C1=O)CC(=O)N1CCN(Cc2ncccc2C)CC1)CCC
• Canonical SMILES: CCCN1C(=O)NC(C1=O)CC(=O)N1CCN(CC1)Cc1ncccc1C
• InChI: InChI=1S/C19H27N5O3/c1-3-7-24-18(26)15(21-19(24)27)12-17(25)23-10-8-22(9-11-23)13-16-14(2)5-4-6-20-16/h4-6,15H,3,7-13H2,1-2H3,(H,21,27)
• InChIKey: FBRBWWXMUDROMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.505699
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4027132
• LogD (pH = 7.4): 0.15417735
• Log P: 0.16896135
• 摩尔折射率: 100.3851 cm^3
• 极化性: 38.864456 Å^3
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.12
• LOG S: -1.83
• 极化表面积: 85.85 Å^2
• 可自由旋转的化学键: 6