11-(2-methylpent-4-en-2-yl)-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 865245
• 分子式: C14H16N4O
• 平均质量: 256.30304
• 单一同位素质量: 256.13241115
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)C(CC=C)(C)C
• Canonical SMILES: C=CCC(c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1)(C)C
• InChI: InChI=1S/C14H16N4O/c1-4-5-14(2,3)12-15-8-6-10-11(7-9(8)16-12)18-13(19)17-10/h4,6-7H,1,5H2,2-3H3,(H,15,16)(H2,17,18,19)
• InChIKey: HVTGVKRKQQUCIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-(2-methylpent-4-en-2-yl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• IUPAC传统名: 11-(2-methylpent-4-en-2-yl)-4,6,10,12-tetraazatricyclo[7.3.0.0^3,^7]dodeca-1,3(7),8,10-tetraen-5-one
• 别名: 6-(1,1-dimethylbut-3-en-1-yl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.945779
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.9256184
• LogD (pH = 7.4): 2.9392302
• Log P: 2.939418
• 摩尔折射率: 76.2945 cm^3
• 极化性: 28.803982 Å^3
• 极化表面积: 69.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.18
• LOG S: -3.79
• 极化表面积: 77.33 Å^2
• 可自由旋转的化学键: 3