5-{3-oxo-3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propyl}imidazolidine-2,4-dione

• ChemBase编号: 533436
• 分子式: C15H22N6O3
• 平均质量: 334.37358
• 单一同位素质量: 334.17533859
• SMILES: n12c(nnc1CCN(C(=O)CCC1C(=O)NC(=O)N1)CC2)C(C)C
• Canonical SMILES: O=C1NC(C(=O)N1)CCC(=O)N1CCn2c(CC1)nnc2C(C)C
• InChI: InChI=1S/C15H22N6O3/c1-9(2)13-19-18-11-5-6-20(7-8-21(11)13)12(22)4-3-10-14(23)17-15(24)16-10/h9-10H,3-8H2,1-2H3,(H2,16,17,23,24)
• InChIKey: ISTVZUUQMSVDKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{3-oxo-3-[3-(propan-2-yl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]propyl}imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-{3-isopropyl-5H,6H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl}-3-oxopropyl)imidazolidine-2,4-dione
• 别名: 5-[3-(3-isopropyl-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl)-3-oxopropyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.634632
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2202052
• LogD (pH = 7.4): -1.2222284
• Log P: -1.2197288
• 摩尔折射率: 86.3258 cm^3
• 极化性: 32.42772 Å^3
• 极化表面积: 109.22 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: 2
• Log P: -1.54
• LOG S: -1.63
• 极化表面积: 109.22 Å^2
• 可自由旋转的化学键: 4