6-amino-7-ethyl-4-(ethylamino)-3-{[(2-hydroxyphenyl)methylidene]amino}-1H-pyrazolo[3,4-b]pyridin-7-ium chloride

• ChemBase编号: 80962
• 分子式: C17H21ClN6O
• 平均质量: 360.84124
• 单一同位素质量: 360.146537
• SMILES: [n+]1(c(cc(c2c1[nH]nc2/N=C/c1c(cccc1)O)NCC)N)CC.[Cl-]
• Canonical SMILES: CCNc1cc(N)[n+](c2c1c(/N=C/c1ccccc1O)n[nH]2)CC.[Cl-]
• InChI: InChI=1S/C17H20N6O.ClH/c1-3-19-12-9-14(18)23(4-2)17-15(12)16(21-22-17)20-10-11-7-5-6-8-13(11)24;/h5-10H,3-4H2,1-2H3,(H4,18,19,20,21,22,24);1H
• InChIKey: UMMVGCJBPQLWHD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-amino-7-ethyl-4-(ethylamino)-3-{[(2-hydroxyphenyl)methylidene]amino}-1H-pyrazolo[3,4-b]pyridin-7-ium chloride
• IUPAC传统名: 6-amino-7-ethyl-4-(ethylamino)-3-{[(2-hydroxyphenyl)methylidene]amino}-1H-pyrazolo[3,4-b]pyridin-7-ium chloride
• 别名: 6-amino-7-ethyl-4-(ethylamino)-3-{[(E)-(2-hydroxyphenyl)methylidene]amino}-1H-pyrazolo[3,4-b]pyridin-7-ium chloride

登记号

• MDL号: MFCD02682097
• PubChem SID: 162068081
• PubChem CID: 5708736

理论计算性质

• Acid pKa: 8.794769
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -1.974441
• LogD (pH = 7.4): -1.99127
• Log P: -1.9742223
• 摩尔折射率: 100.3582 cm^3
• 极化性: 35.646843 Å^3
• 极化表面积: 103.2 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true