1,3,5-trimethyl-6-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 841962
• 分子式: C17H18N6O
• 平均质量: 322.36442
• 单一同位素质量: 322.15420923
• SMILES: c1(=O)n(c2c(n1C)cc(c(n1c(c3c(nc[nH]3)C)ncc1)c2)C)C
• Canonical SMILES: Cc1cc2c(cc1n1ccnc1c1[nH]cnc1C)n(c(=O)n2C)C
• InChI: InChI=1S/C17H18N6O/c1-10-7-13-14(22(4)17(24)21(13)3)8-12(10)23-6-5-18-16(23)15-11(2)19-9-20-15/h5-9H,1-4H3,(H,19,20)
• InChIKey: YZRUBUVMYKWFRO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3,5-trimethyl-6-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1,3,5-trimethyl-6-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]-1,3-benzodiazol-2-one
• 别名: 1,3,5-trimethyl-6-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 12.110174
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0391147
• LogD (pH = 7.4): 1.4597763
• Log P: 1.4696655
• 摩尔折射率: 111.7416 cm^3
• 极化性: 35.13086 Å^3
• 极化表面积: 70.05 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -4.24
• 极化表面积: 73.43 Å^2
• 可自由旋转的化学键: 2