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

• ChemBase编号: 772888
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(nc(cc1c1cnc(N(C)C)cc1)c1cc(c(cc1)O)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(nc1)N(C)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H19N5O2/c1-25(2)19-7-5-13(11-23-19)14-9-16(24-20(22)15(14)10-21)12-4-6-17(26)18(8-12)27-3/h4-9,11,26H,1-3H3,(H2,22,24)
• InChIKey: HEUFHJDXKVVWLW-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-3-methoxyphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[6-(dimethylamino)pyridin-3-yl]-6-(4-hydroxy-3-methoxyphenyl)pyridine-3-carbonitrile
• 别名: 2'-amino-6-(dimethylamino)-6'-(4-hydroxy-3-methoxyphenyl)-3,4'-bipyridine-3'-carbonitrile

理论计算性质

JChem

• Acid pKa: 9.00044
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.5722203
• LogD (pH = 7.4): 3.057491
• Log P: 3.0810945
• 摩尔折射率: 105.5663 cm^3
• 极化性: 41.368813 Å^3
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.8
• LOG S: -4.49
• 极化表面积: 108.29 Å^2
• 可自由旋转的化学键: 4