2-amino-6-(2,5-dimethylthiophen-3-yl)-4-(3-hydroxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 673967
• 分子式: C18H15N3OS
• 平均质量: 321.3962
• 单一同位素质量: 321.09358312
• SMILES: c1(c2nc(c(c(c2)c2cc(O)ccc2)C#N)N)c(sc(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)O)c1cc(sc1C)C
• InChI: InChI=1S/C18H15N3OS/c1-10-6-14(11(2)23-10)17-8-15(16(9-19)18(20)21-17)12-4-3-5-13(22)7-12/h3-8,22H,1-2H3,(H2,20,21)
• InChIKey: LENRWKDJKGWGLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.368838
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.825653
• LogD (pH = 7.4): 4.8214827
• Log P: 4.8261003
• 摩尔折射率: 93.7363 cm^3
• 极化性: 37.12063 Å^3
• 极化表面积: 82.93 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: 4.48
• LOG S: -5.05
• 极化表面积: 82.93 Å^2
• 可自由旋转的化学键: 2