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

• ChemBase编号: 712483
• 分子式: C18H17N7
• 平均质量: 331.37448
• 单一同位素质量: 331.15454358
• SMILES: c1(c2c(c(nc(c3c([nH]nc3C)C)c2)N)C#N)cn(c(c1)C#N)CC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(n(c1)CC)C#N)c1c(C)n[nH]c1C
• InChI: InChI=1S/C18H17N7/c1-4-25-9-12(5-13(25)7-19)14-6-16(22-18(21)15(14)8-20)17-10(2)23-24-11(17)3/h5-6,9H,4H2,1-3H3,(H2,21,22)(H,23,24)
• InChIKey: ILNQQZNDNHXTAN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.347487
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.1275384
• LogD (pH = 7.4): 2.1290636
• Log P: 2.1290832
• 摩尔折射率: 97.9688 cm^3
• 极化性: 37.80731 Å^3
• 极化表面积: 120.1 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: 3.56
• LOG S: -4.92
• 极化表面积: 120.1 Å^2
• 可自由旋转的化学键: 3