6-[(4-chlorophenyl)amino]-1-[2-(ethylsulfanyl)ethyl]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 666752
• 分子式: C16H16ClN5O2S
• 平均质量: 377.84854
• 单一同位素质量: 377.07132346
• SMILES: c12c(c(=O)nc([nH]c2=O)Nc2ccc(Cl)cc2)n(cn1)CCSCC
• Canonical SMILES: CCSCCn1cnc2c1c(=O)nc([nH]c2=O)Nc1ccc(cc1)Cl
• InChI: InChI=1S/C16H16ClN5O2S/c1-2-25-8-7-22-9-18-12-13(22)15(24)21-16(20-14(12)23)19-11-5-3-10(17)4-6-11/h3-6,9H,2,7-8H2,1H3,(H2,19,20,21,23,24)
• InChIKey: GASWVUANOXKBBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-chlorophenyl)amino]-1-[2-(ethylsulfanyl)ethyl]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 6-[(4-chlorophenyl)amino]-1-[2-(ethylsulfanyl)ethyl]-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 6-[(4-chlorophenyl)amino]-1-[2-(ethylthio)ethyl]imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• Acid pKa: 9.116142
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2106965
• LogD (pH = 7.4): 2.203471
• Log P: 2.21079
• 摩尔折射率: 99.9551 cm^3
• 极化性: 36.7401 Å^3
• 极化表面积: 88.38 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: 4
• 质子供体: 2
• Log P: 1.82
• LOG S: -3.51
• 极化表面积: 92.67 Å^2
• 可自由旋转的化学键: 6