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

• ChemBase编号: 593555
• 分子式: C17H17N5S
• 平均质量: 323.41538
• 单一同位素质量: 323.12046657
• SMILES: c1(c2nc(c(c(c3cn(nc3)CC)c2)C#N)N)c(sc(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)CC)c1cc(sc1C)C
• InChI: InChI=1S/C17H17N5S/c1-4-22-9-12(8-20-22)14-6-16(21-17(19)15(14)7-18)13-5-10(2)23-11(13)3/h5-6,8-9H,4H2,1-3H3,(H2,19,21)
• InChIKey: XVBRTLCAHOKVFQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.14749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9141824
• LogD (pH = 7.4): 3.914332
• Log P: 3.9143338
• 摩尔折射率: 105.4074 cm^3
• 极化性: 36.915756 Å^3
• 极化表面积: 80.52 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: 3
• 质子供体: 1
• Log P: 3.9
• LOG S: -5.15
• 极化表面积: 80.52 Å^2
• 可自由旋转的化学键: 3