2-amino-4-(dimethyl-1,3-thiazol-5-yl)-6-(thiophen-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 673022
• 分子式: C15H12N4S2
• 平均质量: 312.41258
• 单一同位素质量: 312.0503384
• SMILES: c1(c2c(c(nc(c2)c2cscc2)N)C#N)c(nc(s1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1sc(nc1C)C)c1cscc1
• InChI: InChI=1S/C15H12N4S2/c1-8-14(21-9(2)18-8)11-5-13(10-3-4-20-7-10)19-15(17)12(11)6-16/h3-5,7H,1-2H3,(H2,17,19)
• InChIKey: HVWASGYFEIGVKZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(dimethyl-1,3-thiazol-5-yl)-6-(thiophen-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(dimethyl-1,3-thiazol-5-yl)-6-(thiophen-3-yl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2,4-dimethyl-1,3-thiazol-5-yl)-6-(3-thienyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.049349
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7463841
• LogD (pH = 7.4): 2.747859
• Log P: 2.7478778
• 摩尔折射率: 85.6675 cm^3
• 极化性: 34.262424 Å^3
• 极化表面积: 75.59 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: 1
• Log P: 3.65
• LOG S: -4.86
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2