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

• ChemBase编号: 677800
• 分子式: C16H22N6O3
• 平均质量: 346.38428
• 单一同位素质量: 346.17533859
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCN(c2ncccn2)CCC1)C)C
• Canonical SMILES: CN1C(=O)N(C(C1=O)CC(=O)N1CCCN(CC1)c1ncccn1)C
• InChI: InChI=1S/C16H22N6O3/c1-19-12(14(24)20(2)16(19)25)11-13(23)21-7-4-8-22(10-9-21)15-17-5-3-6-18-15/h3,5-6,12H,4,7-11H2,1-2H3
• InChIKey: DQIJBSCGMNEBKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.183066
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.88421434
• LogD (pH = 7.4): -0.8820589
• Log P: -0.8820313
• 摩尔折射率: 91.0087 cm^3
• 极化性: 34.054077 Å^3
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.78
• LOG S: -2.37
• 极化表面积: 89.95 Å^2
• 可自由旋转的化学键: 3