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

• ChemBase编号: 388113
• 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)N(C)C)c1cc(cc(c1)F)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N(C)C)c1cc(F)cc(c1)F
• InChI: InChI=1S/C18H14F2N6/c1-26(2)18-23-8-11(9-24-18)14-6-16(25-17(22)15(14)7-21)10-3-12(19)5-13(20)4-10/h3-6,8-9H,1-2H3,(H2,22,25)
• InChIKey: LVWQHVHKFPMVFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.18089
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 3.2052367
• LogD (pH = 7.4): 3.2062132
• Log P: 3.2062256
• 摩尔折射率: 96.0087 cm^3
• 极化性: 36.64176 Å^3
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.76
• LOG S: -5.25
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 3