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

• ChemBase编号: 355426
• 分子式: C20H20N6O
• 平均质量: 360.4124
• 单一同位素质量: 360.16985929
• SMILES: c1(c(nc(cc1c1cnc(nc1)NCCC)c1c(cc(cc1)O)C)N)C#N
• Canonical SMILES: CCCNc1ncc(cn1)c1cc(nc(c1C#N)N)c1ccc(cc1C)O
• InChI: InChI=1S/C20H20N6O/c1-3-6-23-20-24-10-13(11-25-20)16-8-18(26-19(22)17(16)9-21)15-5-4-14(27)7-12(15)2/h4-5,7-8,10-11,27H,3,6H2,1-2H3,(H2,22,26)(H,23,24,25)
• InChIKey: VOAZQYZSYXUMJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.1151705
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): 3.3733227
• LogD (pH = 7.4): 3.3664885
• Log P: 3.3747425
• 摩尔折射率: 107.6358 cm^3
• 极化性: 41.57418 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: 3.37
• LOG S: -4.39
• 极化表面积: 120.74 Å^2
• 可自由旋转的化学键: 5