2-amino-6-(4-methyl-1,3-thiazol-5-yl)-4-(3-methylthiophen-2-yl)pyridine-3-carbonitrile

• ChemBase编号: 479231
• 分子式: C15H12N4S2
• 平均质量: 312.41258
• 单一同位素质量: 312.0503384
• SMILES: c1(c(c(nc(c2c(ncs2)C)c1)N)C#N)c1c(ccs1)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1sccc1C)c1scnc1C
• InChI: InChI=1S/C15H12N4S2/c1-8-3-4-20-13(8)10-5-12(14-9(2)18-7-21-14)19-15(17)11(10)6-16/h3-5,7H,1-2H3,(H2,17,19)
• InChIKey: NPVALZYCBWVYSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.907696
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1348329
• LogD (pH = 7.4): 3.1349392
• Log P: 3.1349406
• 摩尔折射率: 86.0521 cm^3
• 极化性: 34.268036 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: 3.59
• LOG S: -4.81
• 极化表面积: 75.59 Å^2
• 可自由旋转的化学键: 2