2-amino-4-(2-aminopyrimidin-5-yl)-6-(3,4-dimethylphenyl)pyridine-3-carbonitrile

• ChemBase编号: 470014
• 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)N)c1cc(c(cc1)C)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N)c1ccc(c(c1)C)C
• InChI: InChI=1S/C18H16N6/c1-10-3-4-12(5-11(10)2)16-6-14(15(7-19)17(20)24-16)13-8-22-18(21)23-9-13/h3-6,8-9H,1-2H3,(H2,20,24)(H2,21,22,23)
• InChIKey: CQZHQKRUKYIAFC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.471539
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 3.0086515
• LogD (pH = 7.4): 3.010669
• Log P: 3.0106947
• 摩尔折射率: 95.9301 cm^3
• 极化性: 37.23757 Å^3
• 极化表面积: 114.5 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.31
• LOG S: -4.6
• 极化表面积: 114.5 Å^2
• 可自由旋转的化学键: 2