2-amino-4-(1H-indol-5-yl)-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 863667
• 分子式: C19H16N6
• 平均质量: 328.37054
• 单一同位素质量: 328.14364454
• SMILES: c1(c2nc(c(c(c2C)c2cc3c([nH]cc3)cc2)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc2c(c1)cc[nH]2)C)c1cnn(c1)C
• InChI: InChI=1S/C19H16N6/c1-11-17(13-3-4-16-12(7-13)5-6-22-16)15(8-20)19(21)24-18(11)14-9-23-25(2)10-14/h3-7,9-10,22H,1-2H3,(H2,21,24)
• InChIKey: VCSIRYSGILHOBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.233519
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 3.0969627
• LogD (pH = 7.4): 3.0975382
• Log P: 3.0975456
• 摩尔折射率: 109.5681 cm^3
• 极化性: 39.96697 Å^3
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.56
• 极化表面积: 96.31 Å^2
• 可自由旋转的化学键: 2