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

• ChemBase编号: 859570
• 分子式: C21H24N8
• 平均质量: 388.46886
• 单一同位素质量: 388.21239281
• SMILES: c1(c2c(c(nc(c3c(nc(nc3)N3CCCCC3)C)c2)N)C#N)c(nn(c1)C)C
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cn(nc1C)C)c1cnc(nc1C)N1CCCCC1
• InChI: InChI=1S/C21H24N8/c1-13-17(11-24-21(25-13)29-7-5-4-6-8-29)19-9-15(16(10-22)20(23)26-19)18-12-28(3)27-14(18)2/h9,11-12H,4-8H2,1-3H3,(H2,23,26)
• InChIKey: OEMYHDAOXSYXSD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.087856
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.4579868
• LogD (pH = 7.4): 2.4617403
• Log P: 2.4617882
• 摩尔折射率: 125.8043 cm^3
• 极化性: 44.247364 Å^3
• 极化表面积: 109.54 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: 5
• 质子供体: 1
• Log P: 3.75
• LOG S: -5.5
• 极化表面积: 109.54 Å^2
• 可自由旋转的化学键: 3