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

• ChemBase编号: 538094
• 分子式: C16H24N6O3
• 平均质量: 348.40016
• 单一同位素质量: 348.19098866
• SMILES: N1(C(=O)N(C(C1=O)CC(=O)N1CCc2n(c(nn2)C(C)C)CC1)C)C
• Canonical SMILES: CN1C(=O)N(C(C1=O)CC(=O)N1CCn2c(CC1)nnc2C(C)C)C
• InChI: InChI=1S/C16H24N6O3/c1-10(2)14-18-17-12-5-6-21(7-8-22(12)14)13(23)9-11-15(24)20(4)16(25)19(11)3/h10-11H,5-9H2,1-4H3
• InChIKey: FELXUBZHXBXYRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.181919
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.0614827
• LogD (pH = 7.4): -1.0610435
• Log P: -1.0610379
• 摩尔折射率: 91.3642 cm^3
• 极化性: 34.252705 Å^3
• 极化表面积: 91.64 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: -1.72
• LOG S: -1.58
• 极化表面积: 91.64 Å^2
• 可自由旋转的化学键: 3