2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}pyridine-3-carbonitrile

• ChemBase编号: 579763
• 分子式: C20H20N6O2
• 平均质量: 376.4118
• 单一同位素质量: 376.16477391
• SMILES: c1(c(nc(cc1c1cnc(nc1)NC(C)C)c1cc(c(cc1)O)OC)N)C#N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NC(C)C)c1ccc(c(c1)OC)O
• InChI: InChI=1S/C20H20N6O2/c1-11(2)25-20-23-9-13(10-24-20)14-7-16(26-19(22)15(14)8-21)12-4-5-17(27)18(6-12)28-3/h4-7,9-11,27H,1-3H3,(H2,22,26)(H,23,24,25)
• InChIKey: DQTJKVAPAMXSIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-{2-[(propan-2-yl)amino]pyrimidin-5-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-[2-(isopropylamino)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(4-hydroxy-3-methoxyphenyl)-4-[2-(isopropylamino)pyrimidin-5-yl]nicotinonitrile

理论计算性质

JChem

• Acid pKa: 8.99919
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 2.5961428
• LogD (pH = 7.4): 2.5869663
• Log P: 2.5977025
• 摩尔折射率: 108.9526 cm^3
• 极化性: 42.30888 Å^3
• 极化表面积: 129.97 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: 6
• 质子供体: 3
• Log P: 2.28
• LOG S: -4.16
• 极化表面积: 129.97 Å^2
• 可自由旋转的化学键: 5