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

• ChemBase编号: 664668
• 分子式: C18H16N6S
• 平均质量: 348.42484
• 单一同位素质量: 348.11571554
• SMILES: c1(c2nc(c(c(c3cn(c(c3)C#N)CC)c2)C#N)N)c(nc(s1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(c(c1)C#N)CC)c1sc(nc1C)C
• InChI: InChI=1S/C18H16N6S/c1-4-24-9-12(5-13(24)7-19)14-6-16(23-18(21)15(14)8-20)17-10(2)22-11(3)25-17/h5-6,9H,4H2,1-3H3,(H2,21,23)
• InChIKey: BIIDPHQHMURIJQ-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-(dimethyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(5-cyano-1-ethylpyrrol-3-yl)-6-(dimethyl-1,3-thiazol-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(5-cyano-1-ethyl-1H-pyrrol-3-yl)-6-(2,4-dimethyl-1,3-thiazol-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.024168
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.403264
• LogD (pH = 7.4): 2.4038935
• Log P: 2.4039013
• 摩尔折射率: 98.5649 cm^3
• 极化性: 38.760036 Å^3
• 极化表面积: 104.31 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: 3.69
• LOG S: -5.16
• 极化表面积: 104.31 Å^2
• 可自由旋转的化学键: 3