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

• ChemBase编号: 431946
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c([nH]c2c1cc1[nH]c(=O)[nH]c1c2)CC(CCCC(O)(C)C)C
• Canonical SMILES: CC(Cc1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1)CCCC(O)(C)C
• InChI: InChI=1S/C17H24N4O2/c1-10(5-4-6-17(2,3)23)7-15-18-11-8-13-14(9-12(11)19-15)21-16(22)20-13/h8-10,23H,4-7H2,1-3H3,(H,18,19)(H2,20,21,22)
• InChIKey: VIEZJPUIYSOMJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.110462
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 2.5567589
• LogD (pH = 7.4): 2.5807123
• Log P: 2.581035
• 摩尔折射率: 91.9112 cm^3
• 极化性: 35.186256 Å^3
• 极化表面积: 90.04 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 4
• Log P: 3.04
• LOG S: -4.11
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6