2-amino-6-(2,4-dimethoxyphenyl)-4-(2-ethylpyrimidin-5-yl)pyridine-3-carbonitrile

• ChemBase编号: 538341
• 分子式: C20H19N5O2
• 平均质量: 361.39716
• 单一同位素质量: 361.15387487
• SMILES: c1(c(nc(c2c(cc(cc2)OC)OC)cc1c1cnc(nc1)CC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)CC)c1ccc(cc1OC)OC
• InChI: InChI=1S/C20H19N5O2/c1-4-19-23-10-12(11-24-19)15-8-17(25-20(22)16(15)9-21)14-6-5-13(26-2)7-18(14)27-3/h5-8,10-11H,4H2,1-3H3,(H2,22,25)
• InChIKey: HNMNSWSBVSONCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.120268
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.9778547
• LogD (pH = 7.4): 2.978052
• Log P: 2.9780543
• 摩尔折射率: 103.379 cm^3
• 极化性: 41.180683 Å^3
• 极化表面积: 106.94 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: 1
• Log P: 2.45
• LOG S: -4.19
• 极化表面积: 106.94 Å^2
• 可自由旋转的化学键: 5