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

• ChemBase编号: 696096
• 分子式: C18H15N5O2
• 平均质量: 333.344
• 单一同位素质量: 333.12257475
• SMILES: c1(c(nc(cc1c1cnc(nc1)OC)c1c(cc(cc1)O)C)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)OC)c1ccc(cc1C)O
• InChI: InChI=1S/C18H15N5O2/c1-10-5-12(24)3-4-13(10)16-6-14(15(7-19)17(20)23-16)11-8-21-18(25-2)22-9-11/h3-6,8-9,24H,1-2H3,(H2,20,23)
• InChIKey: CJPCYCNNRAQNCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.115076
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.864547
• LogD (pH = 7.4): 2.8567197
• Log P: 2.8649626
• 摩尔折射率: 94.6326 cm^3
• 极化性: 37.420513 Å^3
• 极化表面积: 117.94 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: 6
• 质子供体: 2
• Log P: 2.51
• LOG S: -3.46
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 3