2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 650098
• 分子式: C16H17N5O
• 平均质量: 295.33908
• 单一同位素质量: 295.14331019
• SMILES: c12nc(c3nc4c([nH]3)cc(c(c4)C)C)[nH]c1CCCNC2=O
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)c1[nH]c2c(n1)cc(c(c2)C)C
• InChI: InChI=1S/C16H17N5O/c1-8-6-11-12(7-9(8)2)20-14(19-11)15-18-10-4-3-5-17-16(22)13(10)21-15/h6-7H,3-5H2,1-2H3,(H,17,22)(H,18,21)(H,19,20)
• InChIKey: YHAJGNINKPIANW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(5,6-dimethyl-1H-1,3-benzodiazol-2-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(5,6-dimethyl-1H-benzimidazol-2-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 7.5056186
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.2423477
• LogD (pH = 7.4): 2.0670347
• Log P: 2.2789094
• 摩尔折射率: 104.6179 cm^3
• 极化性: 32.213634 Å^3
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.64
• LOG S: -3.6
• 极化表面积: 86.46 Å^2
• 可自由旋转的化学键: 1