2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 544355
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c(nc(c(c1c1cnc(N(C)C)cc1)C)c1ccc(cc1)O)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(c(c1c1ccc(nc1)N(C)C)C)c1ccc(cc1)O
• InChI: InChI=1S/C20H19N5O/c1-12-18(14-6-9-17(23-11-14)25(2)3)16(10-21)20(22)24-19(12)13-4-7-15(26)8-5-13/h4-9,11,26H,1-3H3,(H2,22,24)
• InChIKey: LVSPFDIUZWBQNM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(4-hydroxyphenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2'-amino-6-(dimethylamino)-6'-(4-hydroxyphenyl)-5'-methyl-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.016064
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2436805
• LogD (pH = 7.4): 3.7290318
• Log P: 3.7521873
• 摩尔折射率: 104.1443 cm^3
• 极化性: 40.642918 Å^3
• 极化表面积: 99.06 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: 4
• 质子供体: 2
• Log P: 3.7
• LOG S: -4.56
• 极化表面积: 99.06 Å^2
• 可自由旋转的化学键: 3