2-amino-6-(5-chlorothiophen-2-yl)-5-methyl-4-(2-methyl-1H-imidazol-4-yl)pyridine-3-carbonitrile

• ChemBase编号: 703854
• 分子式: C15H12ClN5S
• 平均质量: 329.80728
• 单一同位素质量: 329.05019409
• SMILES: c1(c2c(c(nc(c3sc(cc3)Cl)c2C)N)C#N)nc([nH]c1)C
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1c[nH]c(n1)C)C)c1ccc(s1)Cl
• InChI: InChI=1S/C15H12ClN5S/c1-7-13(10-6-19-8(2)20-10)9(5-17)15(18)21-14(7)11-3-4-12(16)22-11/h3-4,6H,1-2H3,(H2,18,21)(H,19,20)
• InChIKey: DDYOOGAHNSHTEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(5-chlorothiophen-2-yl)-5-methyl-4-(2-methyl-1H-imidazol-4-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(5-chlorothiophen-2-yl)-5-methyl-4-(2-methyl-1H-imidazol-4-yl)pyridine-3-carbonitrile
• 别名: 2-amino-6-(5-chloro-2-thienyl)-5-methyl-4-(2-methyl-1H-imidazol-4-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.661926
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6334074
• LogD (pH = 7.4): 3.4667215
• Log P: 3.5085573
• 摩尔折射率: 87.4563 cm^3
• 极化性: 35.23472 Å^3
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.88
• LOG S: -5.18
• 极化表面积: 91.38 Å^2
• 可自由旋转的化学键: 2