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

• ChemBase编号: 682921
• 分子式: C20H24N8
• 平均质量: 376.45816
• 单一同位素质量: 376.21239281
• SMILES: c1(c(nn(c1C)CC)C)c1nc(c(c(c1)c1cnc(nc1)NC(C)C)C#N)N
• Canonical SMILES: N#Cc1c(N)nc(cc1c1cnc(nc1)NC(C)C)c1c(C)nn(c1C)CC
• InChI: InChI=1S/C20H24N8/c1-6-28-13(5)18(12(4)27-28)17-7-15(16(8-21)19(22)26-17)14-9-23-20(24-10-14)25-11(2)3/h7,9-11H,6H2,1-5H3,(H2,22,26)(H,23,24,25)
• InChIKey: GKADWPRZURTWMK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.411064
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): 2.1726406
• LogD (pH = 7.4): 2.1745145
• Log P: 2.1745384
• 摩尔折射率: 123.9017 cm^3
• 极化性: 43.137512 Å^3
• 极化表面积: 118.33 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: 2
• Log P: 3.1
• LOG S: -4.86
• 极化表面积: 118.33 Å^2
• 可自由旋转的化学键: 5