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

• ChemBase编号: 495275
• 分子式: C19H16F2N6
• 平均质量: 366.3673464
• 单一同位素质量: 366.14045098
• SMILES: c1(c(nc(cc1c1cnc(nc1)NC(C)C)c1cc(c(cc1)F)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NC(C)C)c1ccc(c(c1)F)F
• InChI: InChI=1S/C19H16F2N6/c1-10(2)26-19-24-8-12(9-25-19)13-6-17(27-18(23)14(13)7-22)11-3-4-15(20)16(21)5-11/h3-6,8-10H,1-2H3,(H2,23,27)(H,24,25,26)
• InChIKey: KXNDITHVKVEZOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.413006
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.343024
• LogD (pH = 7.4): 3.3443263
• Log P: 3.344343
• 摩尔折射率: 100.9413 cm^3
• 极化性: 38.47611 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: 3.37
• LOG S: -5.01
• 极化表面积: 100.51 Å^2
• 可自由旋转的化学键: 4