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

• ChemBase编号: 381782
• 分子式: C22H21N3O3
• 平均质量: 375.42044
• 单一同位素质量: 375.15829155
• SMILES: c1(c(c(nc(c1)c1c(C)cccc1)N)C#N)c1c(c(c(cc1)OC)OC)OC
• Canonical SMILES: N#Cc1c(N)nc(cc1c1ccc(c(c1OC)OC)OC)c1ccccc1C
• InChI: InChI=1S/C22H21N3O3/c1-13-7-5-6-8-14(13)18-11-16(17(12-23)22(24)25-18)15-9-10-19(26-2)21(28-4)20(15)27-3/h5-11H,1-4H3,(H2,24,25)
• InChIKey: NMMQLHIYFGBPHO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.21061
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 4.0975595
• LogD (pH = 7.4): 4.097905
• Log P: 4.09791
• 摩尔折射率: 108.9678 cm^3
• 极化性: 43.663574 Å^3
• 极化表面积: 90.39 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: 5
• 质子供体: 1
• Log P: 4.02
• LOG S: -5.63
• 极化表面积: 90.39 Å^2
• 可自由旋转的化学键: 5