2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(1H-indol-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 545848
• 分子式: C21H16N4O2
• 平均质量: 356.37734
• 单一同位素质量: 356.12732577
• SMILES: c1(c(cc(nc1N)c1cc(c(cc1)O)OC)c1cc2c([nH]cc2)cc1)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc2c(c1)cc[nH]2)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C21H16N4O2/c1-27-20-9-13(3-5-19(20)26)18-10-15(16(11-22)21(23)25-18)12-2-4-17-14(8-12)6-7-24-17/h2-10,24,26H,1H3,(H2,23,25)
• InChIKey: YFKNSZXAJQYZER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(1H-indol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(1H-indol-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-(1H-indol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.00073
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 3.6934817
• LogD (pH = 7.4): 3.6843286
• Log P: 3.6950276
• 摩尔折射率: 104.0676 cm^3
• 极化性: 42.732243 Å^3
• 极化表面积: 107.95 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: 4
• 质子供体: 3
• Log P: 3.33
• LOG S: -4.91
• 极化表面积: 107.95 Å^2
• 可自由旋转的化学键: 3