2-amino-4-(3-methylthiophen-2-yl)-6-(trimethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 773963
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c1(c(nn(c1C)C)C)c1nc(c(c(c2c(ccs2)C)c1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1sccc1C)c1c(C)nn(c1C)C
• InChI: InChI=1S/C17H17N5S/c1-9-5-6-23-16(9)12-7-14(20-17(19)13(12)8-18)15-10(2)21-22(4)11(15)3/h5-7H,1-4H3,(H2,19,20)
• InChIKey: LHKCIMYQIABPMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.015076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1057422
• LogD (pH = 7.4): 3.106849
• Log P: 3.1068633
• 摩尔折射率: 105.1127 cm^3
• 极化性: 36.835266 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.98
• LOG S: -5.22
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 2