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

• ChemBase编号: 655715
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c1(c(c2cn(nc2)CC=C)cc(nc1N)c1scc(c1)CN(C)C)C#N
• Canonical SMILES: C=CCn1ncc(c1)c1cc(nc(c1C#N)N)c1scc(c1)CN(C)C
• InChI: InChI=1S/C19H20N6S/c1-4-5-25-11-14(9-22-25)15-7-17(23-19(21)16(15)8-20)18-6-13(12-26-18)10-24(2)3/h4,6-7,9,11-12H,1,5,10H2,2-3H3,(H2,21,23)
• InChIKey: XDSIWZVLHMYQOS-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-(prop-2-en-1-yl)-1H-pyrazol-4-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-[1-(prop-2-en-1-yl)pyrazol-4-yl]pyridine-3-carbonitrile
• 别名: 4-(1-allyl-1H-pyrazol-4-yl)-2-amino-6-{4-[(dimethylamino)methyl]-2-thienyl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.016554
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.059754167
• LogD (pH = 7.4): 1.8110652
• Log P: 2.9351568
• 摩尔折射率: 118.0357 cm^3
• 极化性: 42.145947 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.19
• LOG S: -3.84
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 6