2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(2-ethylpyrimidin-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 836811
• 分子式: C19H20N6S
• 平均质量: 364.4673
• 单一同位素质量: 364.14701567
• SMILES: c1(c(nc(c2scc(c2)CN(C)C)cc1c1cnc(nc1)CC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)CC)c1scc(c1)CN(C)C
• InChI: InChI=1S/C19H20N6S/c1-4-18-22-8-13(9-23-18)14-6-16(24-19(21)15(14)7-20)17-5-12(11-26-17)10-25(2)3/h5-6,8-9,11H,4,10H2,1-3H3,(H2,21,24)
• InChIKey: VKQZNHDDIDOKQV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(2-ethylpyrimidin-5-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-{4-[(dimethylamino)methyl]thiophen-2-yl}-4-(2-ethylpyrimidin-5-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-{4-[(dimethylamino)methyl]-2-thienyl}-4-(2-ethylpyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.023079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.037099723
• LogD (pH = 7.4): 1.8172698
• Log P: 2.9418342
• 摩尔折射率: 105.8852 cm^3
• 极化性: 41.86449 Å^3
• 极化表面积: 91.72 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: 5
• 质子供体: 1
• Log P: 2.68
• LOG S: -3.4
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 5