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

• ChemBase编号: 856407
• 分子式: C18H15ClN6O2
• 平均质量: 382.8037
• 单一同位素质量: 382.09450143
• SMILES: c12c(c(=O)nc([nH]c2=O)Nc2ccc(Cl)cc2)n(cn1)CCn1cccc1
• Canonical SMILES: Clc1ccc(cc1)Nc1[nH]c(=O)c2c(c(=O)n1)n(cn2)CCn1cccc1
• InChI: InChI=1S/C18H15ClN6O2/c19-12-3-5-13(6-4-12)21-18-22-16(26)14-15(17(27)23-18)25(11-20-14)10-9-24-7-1-2-8-24/h1-8,11H,9-10H2,(H2,21,22,23,26,27)
• InChIKey: DZAYROGKRPJDBJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.115956
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.2705784
• LogD (pH = 7.4): 2.2633498
• Log P: 2.2706718
• 摩尔折射率: 101.7759 cm^3
• 极化性: 37.21326 Å^3
• 极化表面积: 93.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.55
• LOG S: -3.31
• 极化表面积: 97.6 Å^2
• 可自由旋转的化学键: 5