2-amino-4-(6-methoxy-1H-indazol-3-yl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 651109
• 分子式: C19H16N6O
• 平均质量: 344.36994
• 单一同位素质量: 344.13855916
• SMILES: c1(c2c(c(nc(c3cn(cc3)C)c2)N)C#N)n[nH]c2c1ccc(c2)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1n[nH]c2c1ccc(c2)OC)c1ccn(c1)C
• InChI: InChI=1S/C19H16N6O/c1-25-6-5-11(10-25)16-8-14(15(9-20)19(21)22-16)18-13-4-3-12(26-2)7-17(13)23-24-18/h3-8,10H,1-2H3,(H2,21,22)(H,23,24)
• InChIKey: KUJZHPLTHVSMAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(6-methoxy-1H-indazol-3-yl)-6-(1-methyl-1H-pyrrol-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(6-methoxy-1H-indazol-3-yl)-6-(1-methylpyrrol-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(6-methoxy-1H-indazol-3-yl)-6-(1-methyl-1H-pyrrol-3-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.450711
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.912257
• LogD (pH = 7.4): 2.9123023
• Log P: 2.9123032
• 摩尔折射率: 100.2988 cm^3
• 极化性: 40.681183 Å^3
• 极化表面积: 105.54 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: 2
• Log P: 3.28
• LOG S: -4.78
• 极化表面积: 105.54 Å^2
• 可自由旋转的化学键: 3