2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 703441
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c(nc(cc1c1cnc(N(C)C)cc1)c1c(cc(cc1)O)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(nc1)N(C)C)c1ccc(cc1C)O
• InChI: InChI=1S/C20H19N5O/c1-12-8-14(26)5-6-15(12)18-9-16(17(10-21)20(22)24-18)13-4-7-19(23-11-13)25(2)3/h4-9,11,26H,1-3H3,(H2,22,24)
• InChIKey: WIJJAPXIHFGFLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(4-hydroxy-2-methylphenyl)pyridine-3-carbonitrile
• 别名: 2'-amino-6-(dimethylamino)-6'-(4-hydroxy-2-methylphenyl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.116361
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.2436728
• LogD (pH = 7.4): 3.7310646
• Log P: 3.7521873
• 摩尔折射率: 104.1443 cm^3
• 极化性: 40.644024 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