2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-5-propyl-6-(pyridin-3-yl)pyridine-3-carbonitrile

• ChemBase编号: 847775
• 分子式: C20H21N7
• 平均质量: 359.42764
• 单一同位素质量: 359.18584371
• SMILES: c1(c(c(c(nc1N)c1cnccc1)CCC)c1cnc(nc1)NCC)C#N
• Canonical SMILES: CCCc1c(nc(c(c1c1cnc(nc1)NCC)C#N)N)c1cccnc1
• InChI: InChI=1S/C20H21N7/c1-3-6-15-17(14-11-25-20(24-4-2)26-12-14)16(9-21)19(22)27-18(15)13-7-5-8-23-10-13/h5,7-8,10-12H,3-4,6H2,1-2H3,(H2,22,27)(H,24,25,26)
• InChIKey: ZMFOTAYSFPSWDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-5-propyl-6-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-[2-(ethylamino)pyrimidin-5-yl]-5-propyl-6-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-[2-(ethylamino)pyrimidin-5-yl]-3-propyl-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 15.909853
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.8035717
• LogD (pH = 7.4): 2.826943
• Log P: 2.8272502
• 摩尔折射率: 108.176 cm^3
• 极化性: 41.929447 Å^3
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.39
• LOG S: -4.98
• 极化表面积: 113.4 Å^2
• 可自由旋转的化学键: 6