2-amino-4-(5-hydroxy-2-methoxyphenyl)-6-(3-methoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 771801
• 分子式: C20H17N3O3
• 平均质量: 347.36728
• 单一同位素质量: 347.12699142
• SMILES: c1(c(c(nc(c1)c1cc(OC)ccc1)N)C#N)c1c(ccc(c1)O)OC
• Canonical SMILES: COc1cccc(c1)c1nc(N)c(c(c1)c1cc(O)ccc1OC)C#N
• InChI: InChI=1S/C20H17N3O3/c1-25-14-5-3-4-12(8-14)18-10-15(17(11-21)20(22)23-18)16-9-13(24)6-7-19(16)26-2/h3-10,24H,1-2H3,(H2,22,23)
• InChIKey: IPXZCXRPJYBJLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.371111
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.4381688
• LogD (pH = 7.4): 3.4339986
• Log P: 3.4385943
• 摩尔折射率: 99.4443 cm^3
• 极化性: 39.976177 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: 3.22
• LOG S: -4.17
• 极化表面积: 101.39 Å^2
• 可自由旋转的化学键: 4