2-amino-4-(4-hydroxyphenyl)-6-(3,4,5-trimethoxyphenyl)pyridine-3-carbonitrile

• ChemBase编号: 770831
• 分子式: C21H19N3O4
• 平均质量: 377.39326
• 单一同位素质量: 377.1375561
• SMILES: c1(c(nc(cc1c1ccc(cc1)O)c1cc(c(c(c1)OC)OC)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(cc1)O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C21H19N3O4/c1-26-18-8-13(9-19(27-2)20(18)28-3)17-10-15(16(11-22)21(23)24-17)12-4-6-14(25)7-5-12/h4-10,25H,1-3H3,(H2,23,24)
• InChIKey: BFRPJPIZDMIOLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.815077
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 3.2790983
• LogD (pH = 7.4): 3.264618
• Log P: 3.2809231
• 摩尔折射率: 105.9075 cm^3
• 极化性: 42.468266 Å^3
• 极化表面积: 110.62 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.89
• LOG S: -4.11
• 极化表面积: 110.62 Å^2
• 可自由旋转的化学键: 5