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

• ChemBase编号: 424846
• 分子式: C18H14F2N6
• 平均质量: 352.3407664
• 单一同位素质量: 352.12480092
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCC)c1cc(c(cc1)F)F)N)C#N
• Canonical SMILES: CCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc(c(c1)F)F
• InChI: InChI=1S/C18H14F2N6/c1-2-23-18-24-8-11(9-25-18)12-6-16(26-17(22)13(12)7-21)10-3-4-14(19)15(20)5-10/h3-6,8-9H,2H2,1H3,(H2,22,26)(H,23,24,25)
• InChIKey: KWORELZSPYBVSV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.908798
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.9263852
• LogD (pH = 7.4): 2.9277503
• Log P: 2.9277678
• 摩尔折射率: 96.5225 cm^3
• 极化性: 36.636875 Å^3
• 极化表面积: 100.51 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: 4
• 质子供体: 2
• Log P: 3.02
• LOG S: -4.61
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4