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

• ChemBase编号: 645239
• 分子式: C19H14N6S
• 平均质量: 358.41966
• 单一同位素质量: 358.10006548
• SMILES: c1(c2c(c(nc(c3c(ncs3)C)c2)N)C#N)n(ncc1)c1ccccc1
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccnn1c1ccccc1)c1scnc1C
• InChI: InChI=1S/C19H14N6S/c1-12-18(26-11-22-12)16-9-14(15(10-20)19(21)24-16)17-7-8-23-25(17)13-5-3-2-4-6-13/h2-9,11H,1H3,(H2,21,24)
• InChIKey: BDYVVOKTHRNDSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.885056
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.850045
• LogD (pH = 7.4): 2.850189
• Log P: 2.8501909
• 摩尔折射率: 102.3602 cm^3
• 极化性: 40.962845 Å^3
• 极化表面积: 93.41 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: 3.35
• LOG S: -4.94
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 3