2-amino-6-(2-methylbutan-2-yl)-4-[2-(morpholin-4-yl)pyrimidin-5-yl]pyridine-3-carbonitrile

• ChemBase编号: 551483
• 分子式: C19H24N6O
• 平均质量: 352.43346
• 单一同位素质量: 352.20115942
• SMILES: c1(c(nc(cc1c1cnc(nc1)N1CCOCC1)C(CC)(C)C)N)C#N
• Canonical SMILES: CCC(c1nc(N)c(c(c1)c1cnc(nc1)N1CCOCC1)C#N)(C)C
• InChI: InChI=1S/C19H24N6O/c1-4-19(2,3)16-9-14(15(10-20)17(21)24-16)13-11-22-18(23-12-13)25-5-7-26-8-6-25/h9,11-12H,4-8H2,1-3H3,(H2,21,24)
• InChIKey: YSFGKHIWPJWVGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.454979
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 3.0410602
• LogD (pH = 7.4): 3.0446746
• Log P: 3.044721
• 摩尔折射率: 102.7811 cm^3
• 极化性: 39.162548 Å^3
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.56
• LOG S: -5.08
• 极化表面积: 100.95 Å^2
• 可自由旋转的化学键: 4