2-amino-6-(2-amino-4-methyl-1,3-thiazol-5-yl)-4-[4-(3-hydroxyprop-1-yn-1-yl)thiophen-2-yl]pyridine-3-carbonitrile

• ChemBase编号: 519794
• 分子式: C17H13N5OS2
• 平均质量: 367.44802
• 单一同位素质量: 367.05615206
• SMILES: c1(c2nc(c(c(c3scc(c3)C#CCO)c2)C#N)N)c(nc(s1)N)C
• Canonical SMILES: OCC#Cc1csc(c1)c1cc(nc(c1C#N)N)c1sc(nc1C)N
• InChI: InChI=1S/C17H13N5OS2/c1-9-15(25-17(20)21-9)13-6-11(12(7-18)16(19)22-13)14-5-10(8-24-14)3-2-4-23/h5-6,8,23H,4H2,1H3,(H2,19,22)(H2,20,21)
• InChIKey: ZPKUCURJPLSNBB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.0888605
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): 2.1669664
• LogD (pH = 7.4): 2.1831272
• Log P: 2.1833375
• 摩尔折射率: 97.6324 cm^3
• 极化性: 38.672337 Å^3
• 极化表面积: 121.84 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: 3
• Log P: 2.98
• LOG S: -4.69
• 极化表面积: 121.84 Å^2
• 可自由旋转的化学键: 4