2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 378336
• 分子式: C19H19N7
• 平均质量: 345.40106
• 单一同位素质量: 345.17019364
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c2cn(c(c2)C#N)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(n(c1)C)C#N)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C19H19N7/c1-5-26-12(3)18(11(2)24-26)17-7-15(16(9-21)19(22)23-17)13-6-14(8-20)25(4)10-13/h6-7,10H,5H2,1-4H3,(H2,22,23)
• InChIKey: JXPBEAKQNGXULM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-methylpyrrol-3-yl)-6-(1-ethyl-3,5-dimethylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1-methyl-1H-pyrrol-3-yl)-6-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.123468
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.2516844
• LogD (pH = 7.4): 2.2527456
• Log P: 2.2527592
• 摩尔折射率: 113.1848 cm^3
• 极化性: 39.57009 Å^3
• 极化表面积: 109.24 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: 1
• Log P: 3.41
• LOG S: -4.9
• 极化表面积: 109.24 Å^2
• 可自由旋转的化学键: 3