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

• ChemBase编号: 833846
• 分子式: C18H16N4O2S
• 平均质量: 352.41024
• 单一同位素质量: 352.09939677
• SMILES: c1(c(c(nc(c2c(ncs2)C)c1)N)C#N)c1c(OC)cccc1OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1c(OC)cccc1OC)c1scnc1C
• InChI: InChI=1S/C18H16N4O2S/c1-10-17(25-9-21-10)13-7-11(12(8-19)18(20)22-13)16-14(23-2)5-4-6-15(16)24-3/h4-7,9H,1-3H3,(H2,20,22)
• InChIKey: IHDISXFFYXOZOA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 18.912352
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.5289218
• LogD (pH = 7.4): 2.5290275
• Log P: 2.5290287
• 摩尔折射率: 97.0474 cm^3
• 极化性: 38.893776 Å^3
• 极化表面积: 94.05 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.19
• 极化表面积: 94.05 Å^2
• 可自由旋转的化学键: 4