11-[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-2-yl]-4,6,10,12-tetraazatricyclo[7.3.0.03,7]dodeca-1,3(7),8,10-tetraen-5-one

• ChemBase编号: 515932
• 分子式: C18H14N6O
• 平均质量: 330.34336
• 单一同位素质量: 330.1229091
• SMILES: c1(c2n(c(cc2)C)c2cnccc2)nc2c([nH]1)cc1[nH]c(=O)[nH]c1c2
• Canonical SMILES: O=c1[nH]c2c([nH]1)cc1c(c2)[nH]c(n1)c1ccc(n1c1cccnc1)C
• InChI: InChI=1S/C18H14N6O/c1-10-4-5-16(24(10)11-3-2-6-19-9-11)17-20-12-7-14-15(8-13(12)21-17)23-18(25)22-14/h2-9H,1H3,(H,20,21)(H2,22,23,25)
• InChIKey: QNUXTUADILFSOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 11-[5-methyl-1-(pyridin-3-yl)-1H-pyrrol-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-[5-methyl-1-(pyridin-3-yl)pyrrol-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-(5-methyl-1-pyridin-3-yl-1H-pyrrol-2-yl)-3,5-dihydroimidazo[4,5-f]benzimidazol-2(1H)-one

理论计算性质

JChem

• Acid pKa: 10.990483
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 2.1394794
• LogD (pH = 7.4): 2.3167782
• Log P: 2.3198464
• 摩尔折射率: 116.6296 cm^3
• 极化性: 37.19864 Å^3
• 极化表面积: 87.63 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: 3
• Log P: 3.56
• LOG S: -5.77
• 极化表面积: 95.15 Å^2
• 可自由旋转的化学键: 2