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

• ChemBase编号: 362124
• 分子式: C18H18N4O2
• 平均质量: 322.36112
• 单一同位素质量: 322.14297584
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(c(c(cc1C)C)CO)C
• Canonical SMILES: OCc1c(C)cc(c(c1C)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1)C
• InChI: InChI=1S/C18H18N4O2/c1-8-4-9(2)16(10(3)11(8)7-23)17-19-12-5-14-15(6-13(12)20-17)22-18(24)21-14/h4-6,23H,7H2,1-3H3,(H,19,20)(H2,21,22,24)
• InChIKey: VFEXAQPMNSCLGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.340451
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): 3.2266126
• LogD (pH = 7.4): 3.2292736
• Log P: 3.2293522
• 摩尔折射率: 105.9464 cm^3
• 极化性: 36.08881 Å^3
• 极化表面积: 90.04 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: 4
• Log P: 2.91
• LOG S: -5.16
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 2