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

• ChemBase编号: 423041
• 分子式: C18H15N5S
• 平均质量: 333.4102
• 单一同位素质量: 333.10481651
• SMILES: c1(nc(sc1C)N)c1nc(c(c(c1)c1cc(C=C)ccc1)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cccc(c1)C=C)c1nc(sc1C)N
• InChI: InChI=1S/C18H15N5S/c1-3-11-5-4-6-12(7-11)13-8-15(22-17(20)14(13)9-19)16-10(2)24-18(21)23-16/h3-8H,1H2,2H3,(H2,20,22)(H2,21,23)
• InChIKey: VTAHSTOTGBRYMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 17.479645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 4.339845
• LogD (pH = 7.4): 4.3400297
• Log P: 4.340032
• 摩尔折射率: 98.2897 cm^3
• 极化性: 38.533146 Å^3
• 极化表面积: 101.61 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: 2
• Log P: 3.73
• LOG S: -5.08
• 极化表面积: 101.61 Å^2
• 可自由旋转的化学键: 3