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

• ChemBase编号: 390356
• 分子式: C19H14F3N5
• 平均质量: 369.3431696
• 单一同位素质量: 369.12013013
• SMILES: c1(c(nc(cc1c1cnc(nc1)C(C)C)c1cc(c(c(c1)F)F)F)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)C(C)C)c1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C19H14F3N5/c1-9(2)19-25-7-11(8-26-19)12-5-16(27-18(24)13(12)6-23)10-3-14(20)17(22)15(21)4-10/h3-5,7-9H,1-2H3,(H2,24,27)
• InChIKey: NGRHVNXBBOSAJQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.171513
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 4.347478
• LogD (pH = 7.4): 4.347792
• Log P: 4.3477964
• 摩尔折射率: 95.6763 cm^3
• 极化性: 36.94218 Å^3
• 极化表面积: 88.48 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: 3.27
• LOG S: -4.95
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 3