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

• ChemBase编号: 481169
• 分子式: C19H22N6S
• 平均质量: 366.48318
• 单一同位素质量: 366.16266573
• SMILES: c1(c2c(c(nc(c3scc(c3)CN(C)C)c2)N)C#N)c(nn(c1)CC)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1C)CC)c1scc(c1)CN(C)C
• InChI: InChI=1S/C19H22N6S/c1-5-25-10-16(12(2)23-25)14-7-17(22-19(21)15(14)8-20)18-6-13(11-26-18)9-24(3)4/h6-7,10-11H,5,9H2,1-4H3,(H2,21,22)
• InChIKey: PWRYPXJEFXDTOE-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-3-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(1-ethyl-3-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-{4-[(dimethylamino)methyl]-2-thienyl}-4-(1-ethyl-3-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.008657
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.18372135
• LogD (pH = 7.4): 1.5680267
• Log P: 2.6920853
• 摩尔折射率: 118.2131 cm^3
• 极化性: 42.217777 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: 3.35
• LOG S: -3.99
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 5