6-[(1-phenylethyl)amino]-1-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione

• ChemBase编号: 781398
• 分子式: C18H16N6O2S
• 平均质量: 380.42364
• 单一同位素质量: 380.10554478
• SMILES: c12c(ncn2Cc2nccs2)c(=O)[nH]c(nc1=O)NC(c1ccccc1)C
• Canonical SMILES: CC(c1ccccc1)Nc1[nH]c(=O)c2c(c(=O)n1)n(cn2)Cc1nccs1
• InChI: InChI=1S/C18H16N6O2S/c1-11(12-5-3-2-4-6-12)21-18-22-16(25)14-15(17(26)23-18)24(10-20-14)9-13-19-7-8-27-13/h2-8,10-11H,9H2,1H3,(H2,21,22,23,25,26)
• InChIKey: GCFAMFCSVBUODN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(1-phenylethyl)amino]-1-(1,3-thiazol-2-ylmethyl)-1H,4H,5H,8H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• IUPAC传统名: 6-[(1-phenylethyl)amino]-1-(1,3-thiazol-2-ylmethyl)-5H-imidazo[4,5-e][1,3]diazepine-4,8-dione
• 别名: 6-[(1-phenylethyl)amino]-1-(1,3-thiazol-2-ylmethyl)imidazo[4,5-e][1,3]diazepine-4,8(1H,5H)-dione

理论计算性质

JChem

• LogD (pH = 5.5): 1.251211
• LogD (pH = 7.4): 1.2503392
• Log P: 1.2523581
• 摩尔折射率: 99.8476 cm^3
• 极化性: 37.338627 Å^3
• 极化表面积: 101.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 9.681873
• 质子受体: 6
• 质子供体: 2

Provided by Chembridge

• Log P: -0.2
• LOG S: -3.11
• 极化表面积: 105.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 2