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

• ChemBase编号: 718582
• 分子式: C20H23N5O2
• 平均质量: 365.42892
• 单一同位素质量: 365.185175
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1c(cc(N(CC)CC)cc1)OCC
• Canonical SMILES: CCOc1cc(ccc1c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1)N(CC)CC
• InChI: InChI=1S/C20H23N5O2/c1-4-25(5-2)12-7-8-13(18(9-12)27-6-3)19-21-14-10-16-17(11-15(14)22-19)24-20(26)23-16/h7-11H,4-6H2,1-3H3,(H,21,22)(H2,23,24,26)
• InChIKey: IUIHQBGUNKJXGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.1364355
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 3.4514205
• LogD (pH = 7.4): 3.4768295
• Log P: 3.4772341
• 摩尔折射率: 119.1445 cm^3
• 极化性: 41.20855 Å^3
• 极化表面积: 82.28 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: 3
• Log P: 4.46
• LOG S: -6.79
• 极化表面积: 89.8 Å^2
• 可自由旋转的化学键: 6