2-amino-6-hydroxy-4-(thiophen-3-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile

• ChemBase编号: 819420
• 分子式: C17H11N3OS
• 平均质量: 305.35374
• 单一同位素质量: 305.06228299
• SMILES: c12c(c(c(c(n1)N)C#N)c1cscc1)Cc1c2cccc1O
• Canonical SMILES: N#Cc1c(N)nc2c(c1c1ccsc1)Cc1c2cccc1O
• InChI: InChI=1S/C17H11N3OS/c18-7-13-15(9-4-5-22-8-9)12-6-11-10(2-1-3-14(11)21)16(12)20-17(13)19/h1-5,8,21H,6H2,(H2,19,20)
• InChIKey: JWWJVFLEEYXKQS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-hydroxy-4-(thiophen-3-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-hydroxy-4-(thiophen-3-yl)-5H-indeno[1,2-b]pyridine-3-carbonitrile
• 别名: 2-amino-6-hydroxy-4-(3-thienyl)-5H-indeno[1,2-b]pyridine-3-carbonitrile

理论计算性质

JChem

• Acid pKa: 8.860921
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.6521103
• LogD (pH = 7.4): 3.6382346
• Log P: 3.6529272
• 摩尔折射率: 87.3029 cm^3
• 极化性: 34.61847 Å^3
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.72
• LOG S: -5.4
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 1