6-[benzyl(methyl)amino]-1-[(4-ethenylphenyl)methyl]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 595105
• 分子式: C23H21N5O2
• 平均质量: 399.44514
• 单一同位素质量: 399.16952494
• SMILES: c12c(c(=O)[nH]c(nc1=O)N(Cc1ccccc1)C)ncn2Cc1ccc(C=C)cc1
• Canonical SMILES: C=Cc1ccc(cc1)Cn1cnc2c1c(=O)nc([nH]c2=O)N(Cc1ccccc1)C
• InChI: InChI=1S/C23H21N5O2/c1-3-16-9-11-18(12-10-16)14-28-15-24-19-20(28)22(30)26-23(25-21(19)29)27(2)13-17-7-5-4-6-8-17/h3-12,15H,1,13-14H2,2H3,(H,25,26,29,30)
• InChIKey: NFUGNEVZYAFDCM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[benzyl(methyl)amino]-1-[(4-ethenylphenyl)methyl]-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 6-[benzyl(methyl)amino]-1-[(4-ethenylphenyl)methyl]-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 6-[benzyl(methyl)amino]-1-(4-vinylbenzyl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• Acid pKa: 9.602753
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.1024714
• LogD (pH = 7.4): 3.100098
• Log P: 3.1025019
• 摩尔折射率: 115.8744 cm^3
• 极化性: 42.99973 Å^3
• 极化表面积: 79.59 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: 1
• Log P: 2.44
• LOG S: -4.2
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6