2-amino-4-(2-ethylpyrimidin-5-yl)-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile

• ChemBase编号: 656473
• 分子式: C20H19N5O
• 平均质量: 345.39776
• 单一同位素质量: 345.15896025
• SMILES: c1(c(c(c(nc1N)c1ccc(cc1)OC)C)c1cnc(nc1)CC)C#N
• Canonical SMILES: COc1ccc(cc1)c1nc(N)c(c(c1C)c1cnc(nc1)CC)C#N
• InChI: InChI=1S/C20H19N5O/c1-4-17-23-10-14(11-24-17)18-12(2)19(25-20(22)16(18)9-21)13-5-7-15(26-3)8-6-13/h5-8,10-11H,4H2,1-3H3,(H2,22,25)
• InChIKey: GSZFYCQDRWTGOS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-ethylpyrimidin-5-yl)-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-ethylpyrimidin-5-yl)-6-(4-methoxyphenyl)-5-methylpyridine-3-carbonitrile
• 别名: 2-amino-4-(2-ethylpyrimidin-5-yl)-6-(4-methoxyphenyl)-5-methylnicotinonitrile

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.672765
• LogD (pH = 7.4): 3.6739304
• Log P: 3.6739454
• 摩尔折射率: 101.957 cm^3
• 极化性: 40.450447 Å^3
• 极化表面积: 97.71 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: 1
• Log P: 3.36
• LOG S: -4.85
• 极化表面积: 97.71 Å^2
• 可自由旋转的化学键: 4