2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-8-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase编号: 566752
• 分子式: C22H20N4O2
• 平均质量: 372.4198
• 单一同位素质量: 372.1586259
• SMILES: c12c(c(c(c(n1)N)C#N)c1cc(c(cc1)O)CN(C)C)Cc1c2cc(cc1)O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccc(c(c1)CN(C)C)O)Cc1c2cc(cc1)O
• InChI: InChI=1S/C22H20N4O2/c1-26(2)11-14-7-13(4-6-19(14)28)20-17-8-12-3-5-15(27)9-16(12)21(17)25-22(24)18(20)10-23/h3-7,9,27-28H,8,11H2,1-2H3,(H2,24,25)
• InChIKey: WNYOSMDHPJCGDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-8-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-8-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile
• 别名: 2-amino-4-{3-[(dimethylamino)methyl]-4-hydroxyphenyl}-8-hydroxy-5H-indeno[1,2-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 7.1367874
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 0.6583255
• LogD (pH = 7.4): 2.007907
• Log P: 2.1228738
• 摩尔折射率: 110.7207 cm^3
• 极化性: 43.640602 Å^3
• 极化表面积: 106.4 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: 3.02
• LOG S: -4.28
• 极化表面积: 106.4 Å^2
• 可自由旋转的化学键: 3