2-amino-6-(3-hydroxyphenyl)-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 747346
• 分子式: C19H18N6O
• 平均质量: 346.38582
• 单一同位素质量: 346.15420923
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCCC)c1cc(O)ccc1)N)C#N
• Canonical SMILES: CCCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1cccc(c1)O
• InChI: InChI=1S/C19H18N6O/c1-2-6-22-19-23-10-13(11-24-19)15-8-17(25-18(21)16(15)9-20)12-4-3-5-14(26)7-12/h3-5,7-8,10-11,26H,2,6H2,1H3,(H2,21,25)(H,22,23,24)
• InChIKey: IMLOKKDQKOSUBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(3-hydroxyphenyl)-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(3-hydroxyphenyl)-4-[2-(propylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(3-hydroxyphenyl)-4-[2-(propylamino)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 9.339667
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 2.8599122
• LogD (pH = 7.4): 2.856373
• Log P: 2.861321
• 摩尔折射率: 102.5946 cm^3
• 极化性: 39.811237 Å^3
• 极化表面积: 120.74 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.94
• LOG S: -3.92
• 极化表面积: 120.74 Å^2
• 可自由旋转的化学键: 5