1,3-dimethyl-5-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}imidazolidine-2,4-dione

• ChemBase编号: 343969
• 分子式: C18H25N5O3
• 平均质量: 359.4228
• 单一同位素质量: 359.19573969
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(Cc2cnccc2)CCC1)C)C
• Canonical SMILES: O=C(N1CCCN(CC1)Cc1cccnc1)CC1N(C)C(=O)N(C1=O)C
• InChI: InChI=1S/C18H25N5O3/c1-20-15(17(25)21(2)18(20)26)11-16(24)23-8-4-7-22(9-10-23)13-14-5-3-6-19-12-14/h3,5-6,12,15H,4,7-11,13H2,1-2H3
• InChIKey: BZLKRTXPWPNXBY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-5-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}imidazolidine-2,4-dione
• IUPAC传统名: 1,3-dimethyl-5-{2-oxo-2-[4-(pyridin-3-ylmethyl)-1,4-diazepan-1-yl]ethyl}imidazolidine-2,4-dione
• 别名: 1,3-dimethyl-5-{2-oxo-2-[4-(3-pyridinylmethyl)-1,4-diazepan-1-yl]ethyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 14.183093
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.9671135
• LogD (pH = 7.4): -1.3496414
• Log P: -1.0216265
• 摩尔折射率: 96.3556 cm^3
• 极化性: 37.103718 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: -1.54
• LOG S: -0.52
• 极化表面积: 77.06 Å^2
• 可自由旋转的化学键: 4