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

• ChemBase编号: 548249
• 分子式: C18H15N5
• 平均质量: 301.3452
• 单一同位素质量: 301.13274551
• SMILES: c1(c(nc(cc1c1cnc(nc1)CC)c1ccccc1)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)CC)c1ccccc1
• InChI: InChI=1S/C18H15N5/c1-2-17-21-10-13(11-22-17)14-8-16(12-6-4-3-5-7-12)23-18(20)15(14)9-19/h3-8,10-11H,2H2,1H3,(H2,20,23)
• InChIKey: BSFCERKICSCIKD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.191814
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3697448
• LogD (pH = 7.4): 3.3702166
• Log P: 3.3702226
• 摩尔折射率: 90.4526 cm^3
• 极化性: 36.212128 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: 3.09
• LOG S: -4.3
• 极化表面积: 88.48 Å^2
• 可自由旋转的化学键: 3