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

• ChemBase编号: 649492
• 分子式: C18H16N6
• 平均质量: 316.35984
• 单一同位素质量: 316.14364454
• SMILES: c1(c(nc(cc1c1cnc(nc1)C(C)C)c1cnccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)C(C)C)c1cccnc1
• InChI: InChI=1S/C18H16N6/c1-11(2)18-22-9-13(10-23-18)14-6-16(12-4-3-5-21-8-12)24-17(20)15(14)7-19/h3-6,8-11H,1-2H3,(H2,20,24)
• InChIKey: UQCIWKKQMLZJNK-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-(pyridin-3-yl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-isopropylpyrimidin-5-yl)-6-(pyridin-3-yl)pyridine-3-carbonitrile
• 别名: 6-amino-4-(2-isopropylpyrimidin-5-yl)-2,3'-bipyridine-5-carbonitrile

理论计算性质

JChem

• Acid pKa: 19.134298
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.6501036
• LogD (pH = 7.4): 2.672818
• Log P: 2.673117
• 摩尔折射率: 92.8702 cm^3
• 极化性: 37.12324 Å^3
• 极化表面积: 101.37 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: 5
• 质子供体: 1
• Log P: 2.14
• LOG S: -3.6
• 极化表面积: 101.37 Å^2
• 可自由旋转的化学键: 3