2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(1-ethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 823221
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c1(c(c2cn(nc2)CC)cc(nc1N)c1scc(c1)CN(C)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnn(c1)CC)c1scc(c1)CN(C)C
• InChI: InChI=1S/C18H20N6S/c1-4-24-10-13(8-21-24)14-6-16(22-18(20)15(14)7-19)17-5-12(11-25-17)9-23(2)3/h5-6,8,10-11H,4,9H2,1-3H3,(H2,20,22)
• InChIKey: XRQDSXZZTVPFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(1-ethyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(1-ethylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-{4-[(dimethylamino)methyl]-2-thienyl}-4-(1-ethyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.016668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.31469265
• LogD (pH = 7.4): 1.436623
• Log P: 2.560715
• 摩尔折射率: 113.6216 cm^3
• 极化性: 40.454292 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -3.5
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 5