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

• ChemBase编号: 840206
• 分子式: C19H23N5O2S
• 平均质量: 385.48322
• 单一同位素质量: 385.157246
• SMILES: c12c(c(=O)nc([nH]c1=O)N(Cc1c(C)cccc1)C)n(cn2)CCSCC
• Canonical SMILES: CCSCCn1cnc2c1c(=O)nc([nH]c2=O)N(Cc1ccccc1C)C
• InChI: InChI=1S/C19H23N5O2S/c1-4-27-10-9-24-12-20-15-16(24)18(26)22-19(21-17(15)25)23(3)11-14-8-6-5-7-13(14)2/h5-8,12H,4,9-11H2,1-3H3,(H,21,22,25,26)
• InChIKey: YALJKDYKGNYDFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.603883
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2001169
• LogD (pH = 7.4): 2.1977494
• Log P: 2.2001472
• 摩尔折射率: 108.5404 cm^3
• 极化性: 40.26412 Å^3
• 极化表面积: 79.59 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.41
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7