2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[2-(morpholin-4-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 319380
• 分子式: C19H20N8O
• 平均质量: 376.4151
• 单一同位素质量: 376.1760073
• SMILES: c1(c2nc(c(c(c2)c2cnc(nc2)N2CCOCC2)C#N)N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)N1CCOCC1)c1cn(nc1C)C
• InChI: InChI=1S/C19H20N8O/c1-12-16(11-26(2)25-12)17-7-14(15(8-20)18(21)24-17)13-9-22-19(23-10-13)27-3-5-28-6-4-27/h7,9-11H,3-6H2,1-2H3,(H2,21,24)
• InChIKey: SQNQSVATICGINS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-[2-(morpholin-4-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• IUPAC传统名: 2-amino-6-(1,3-dimethylpyrazol-4-yl)-4-[2-(morpholin-4-yl)pyrimidin-5-yl]pyridine-3-carbonitrile
• 别名: 2-amino-6-(1,3-dimethyl-1H-pyrazol-4-yl)-4-(2-morpholin-4-ylpyrimidin-5-yl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 19.086681
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.2606351
• LogD (pH = 7.4): 1.2615399
• Log P: 1.2615515
• 摩尔折射率: 118.1453 cm^3
• 极化性: 41.32085 Å^3
• 极化表面积: 118.77 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: 1
• Log P: 1.74
• LOG S: -3.69
• 极化表面积: 118.77 Å^2
• 可自由旋转的化学键: 3