2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-(3-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 838219
• 分子式: C21H19N3O3
• 平均质量: 361.39386
• 单一同位素质量: 361.14264148
• SMILES: c1(c(c2cc(c(c(c2)OC)O)OC)cc(nc1N)c1cc(ccc1)C)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cc(OC)c(c(c1)OC)O)c1cccc(c1)C
• InChI: InChI=1S/C21H19N3O3/c1-12-5-4-6-13(7-12)17-10-15(16(11-22)21(23)24-17)14-8-18(26-2)20(25)19(9-14)27-3/h4-10,25H,1-3H3,(H2,23,24)
• InChIKey: VPIABZVGOZTUSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-(3-methylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-(3-methylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(4-hydroxy-3,5-dimethoxyphenyl)-6-(3-methylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.242105
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.949952
• LogD (pH = 7.4): 3.894101
• Log P: 3.9520156
• 摩尔折射率: 104.4855 cm^3
• 极化性: 41.740063 Å^3
• 极化表面积: 101.39 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: 3.3
• LOG S: -4.92
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4