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

• ChemBase编号: 760443
• 分子式: C19H14N6O2
• 平均质量: 358.35346
• 单一同位素质量: 358.11782372
• SMILES: c1(nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2)c1cnc(c2c(OC)cccc2)nc1
• Canonical SMILES: COc1ccccc1c1ncc(cn1)c1[nH]c2c(n1)cc1c(c2)[nH]c(=O)[nH]1
• InChI: InChI=1S/C19H14N6O2/c1-27-16-5-3-2-4-11(16)18-20-8-10(9-21-18)17-22-12-6-14-15(7-13(12)23-17)25-19(26)24-14/h2-9H,1H3,(H,22,23)(H2,24,25,26)
• InChIKey: QMZFBJLFYBDDSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.814814
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 2.9522512
• LogD (pH = 7.4): 2.9530857
• Log P: 2.953242
• 摩尔折射率: 122.5455 cm^3
• 极化性: 39.36065 Å^3
• 极化表面积: 104.82 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: 5
• 质子供体: 3
• Log P: 2.41
• LOG S: -4.99
• 极化表面积: 112.34 Å^2
• 可自由旋转的化学键: 3