2-amino-4-[2-(dimethylamino)-1,3-thiazol-5-yl]-6-(2,5-dimethylthiophen-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 372549
• 分子式: C17H17N5S2
• 平均质量: 355.48038
• 单一同位素质量: 355.09253757
• SMILES: c1(c2nc(c(c(c3sc(nc3)N(C)C)c2)C#N)N)c(sc(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(s1)N(C)C)c1cc(sc1C)C
• InChI: InChI=1S/C17H17N5S2/c1-9-5-11(10(2)23-9)14-6-12(13(7-18)16(19)21-14)15-8-20-17(24-15)22(3)4/h5-6,8H,1-4H3,(H2,19,21)
• InChIKey: BLJBFSHXMZGWKL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.051601
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.5767145
• LogD (pH = 7.4): 4.5774493
• Log P: 4.5774584
• 摩尔折射率: 100.6498 cm^3
• 极化性: 39.080063 Å^3
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.54
• LOG S: -5.08
• 极化表面积: 78.83 Å^2
• 可自由旋转的化学键: 3