2-amino-4-(2-ethylpyrimidin-5-yl)-6-(3-methylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 635474
• 分子式: C19H17N5
• 平均质量: 315.37178
• 单一同位素质量: 315.14839557
• SMILES: c1(c(nc(cc1c1cnc(nc1)CC)c1cc(ccc1)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)CC)c1cccc(c1)C
• InChI: InChI=1S/C19H17N5/c1-3-18-22-10-14(11-23-18)15-8-17(24-19(21)16(15)9-20)13-6-4-5-12(2)7-13/h4-8,10-11H,3H2,1-2H3,(H2,21,24)
• InChIKey: LWQIJKVVVHMNHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-4-(2-ethylpyrimidin-5-yl)-6-(3-methylphenyl)pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-4-(2-ethylpyrimidin-5-yl)-6-(3-methylphenyl)pyridine-3-carbonitrile
• 别名: 2-amino-4-(2-ethylpyrimidin-5-yl)-6-(3-methylphenyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.191067
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.8695517
• LogD (pH = 7.4): 3.8700235
• Log P: 3.8700294
• 摩尔折射率: 95.4938 cm^3
• 极化性: 37.97747 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: 3.55
• LOG S: -4.8
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 3