2-amino-4-{4-[(dimethylamino)methyl]thiophen-2-yl}-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 369686
• 分子式: C18H20N6S
• 平均质量: 352.4566
• 单一同位素质量: 352.14701567
• SMILES: c1(c2nc(c(c(c3scc(c3)CN(C)C)c2C)C#N)N)cn(nc1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1scc(c1)CN(C)C)C)c1cnn(c1)C
• InChI: InChI=1S/C18H20N6S/c1-11-16(15-5-12(10-25-15)8-23(2)3)14(6-19)18(20)22-17(11)13-7-21-24(4)9-13/h5,7,9-10H,8H2,1-4H3,(H2,20,22)
• InChIKey: BTZJAMHFXBIEEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-{4-[(dimethylamino)methyl]thiophen-2-yl}-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-{4-[(dimethylamino)methyl]thiophen-2-yl}-5-methyl-6-(1-methylpyrazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-{4-[(dimethylamino)methyl]-2-thienyl}-5-methyl-6-(1-methyl-1H-pyrazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.955263
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.24501693
• LogD (pH = 7.4): 1.4836955
• Log P: 2.7173285
• 摩尔折射率: 113.9142 cm^3
• 极化性: 40.371193 Å^3
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -3.44
• 极化表面积: 83.76 Å^2
• 可自由旋转的化学键: 4