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

• ChemBase编号: 445396
• 分子式: C15H14N6S
• 平均质量: 310.37686
• 单一同位素质量: 310.10006548
• SMILES: c1(c2c(c(nc(c3cn(nc3)C)c2C)N)C#N)nc(cs1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1scc(n1)C)C)c1cnn(c1)C
• InChI: InChI=1S/C15H14N6S/c1-8-7-22-15(19-8)12-9(2)13(10-5-18-21(3)6-10)20-14(17)11(12)4-16/h5-7H,1-3H3,(H2,17,20)
• InChIKey: FZJHAFOKWDGGJF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.746105
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.1662493
• LogD (pH = 7.4): 2.1664884
• Log P: 2.1664915
• 摩尔折射率: 108.2469 cm^3
• 极化性: 33.507404 Å^3
• 极化表面积: 93.41 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: 4
• 质子供体: 1
• Log P: 3.33
• LOG S: -4.57
• 极化表面积: 93.41 Å^2
• 可自由旋转的化学键: 2